REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dnt_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLVTWXNNQ RVGELTKLAN GAHTFKYAPE WLASRYARPL SLSLPLQRGN DATA SEQUENCE ITSDAVFNFF DNLLPDSPIV RDRIVKRYHA KSRQPFDLLS EIGRDSVGAV DATA SEQUENCE TLIPXXXXXX XXIXAWEKLT EARLEEVLTA YKADIPLGXI REENDFRISV DATA SEQUENCE AGAQEKTALL RIGNDWCIPK GITPTTHIIK LPIXXXXXXX XXXXXXQSVD DATA SEQUENCE NEYYCLLLAK ELGLNVPDAE IIKAGNVRAL AVERFDRRWN AERTVLLRLP DATA SEQUENCE QEDXCQTFGL PSSVKYESDG GPGIARIXAF LXGSSEALKD RYDFXKFQVF DATA SEQUENCE QWLIGATQGH AKNFSVFIQA GGSYRLTPFY DIISAFPVLG GTGIHISDLK DATA SEQUENCE LAXGLNASKG KKTAIDKIYP RHFLATAKVL RFPEVQXHEI LSDFARXIPA DATA SEQUENCE ALDNVKTSLP TDFPENVVTA VESNVLRLHG RLSREY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.346 177.300 0.077 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.743 31.700 0.071 0.000 0.726 3 K N 0.195 120.720 120.400 0.208 0.000 2.464 3 K HA 0.697 5.017 4.320 -0.001 0.000 0.253 3 K C -1.501 175.192 176.600 0.154 0.000 0.933 3 K CA -0.648 55.763 56.287 0.207 0.000 0.801 3 K CB 1.662 34.190 32.500 0.046 0.000 1.271 3 K HN 0.267 nan 8.250 nan 0.000 0.430 4 L N 4.218 125.489 121.223 0.080 0.000 2.298 4 L HA 0.384 4.724 4.340 -0.001 0.000 0.284 4 L C -0.470 176.376 176.870 -0.039 0.000 1.013 4 L CA -1.224 53.571 54.840 -0.076 0.000 0.824 4 L CB 1.827 43.704 42.059 -0.303 0.000 1.221 4 L HN 0.384 nan 8.230 nan 0.000 0.418 5 V N 2.445 122.362 119.914 0.005 0.000 2.555 5 V HA 0.149 4.269 4.120 -0.001 0.000 0.286 5 V C 0.517 176.592 176.094 -0.032 0.000 1.044 5 V CA -0.038 62.229 62.300 -0.056 0.000 1.026 5 V CB 1.216 33.055 31.823 0.027 0.000 0.981 5 V HN 0.711 nan 8.190 nan 0.000 0.480 6 T N 4.970 119.427 114.554 -0.161 0.000 2.758 6 T HA 0.466 4.816 4.350 -0.001 0.000 0.285 6 T C -0.604 173.957 174.700 -0.231 0.000 0.981 6 T CA -0.164 61.922 62.100 -0.022 0.000 0.965 6 T CB 0.491 69.479 68.868 0.200 0.000 0.927 6 T HN 0.615 nan 8.240 nan 0.000 0.448 10 N N 1.312 120.112 118.700 0.167 0.000 2.314 10 N HA 0.023 4.762 4.740 -0.001 0.000 0.200 10 N C -0.612 175.135 175.510 0.396 0.000 1.135 10 N CA 0.347 53.508 53.050 0.185 0.000 0.835 10 N CB 0.488 39.045 38.487 0.118 0.000 0.989 10 N HN 0.407 nan 8.380 nan 0.000 0.478 11 Q N 0.761 120.837 119.800 0.460 0.000 2.312 11 Q HA 0.290 4.630 4.340 -0.001 0.000 0.263 11 Q C -0.619 175.568 176.000 0.312 0.000 0.995 11 Q CA -0.779 55.301 55.803 0.460 0.000 0.853 11 Q CB 2.543 31.587 28.738 0.511 0.000 1.300 11 Q HN 0.151 nan 8.270 nan 0.000 0.448 12 R N 2.264 122.758 120.500 -0.010 0.000 2.347 12 R HA 0.154 4.494 4.340 -0.001 0.000 0.304 12 R C -0.109 175.993 176.300 -0.330 0.000 1.072 12 R CA 0.048 55.766 56.100 -0.637 0.000 0.980 12 R CB 0.593 30.416 30.300 -0.796 0.000 0.986 12 R HN 0.575 nan 8.270 nan 0.000 0.448 13 V N 3.598 123.195 119.914 -0.529 0.000 2.795 13 V HA 0.316 4.436 4.120 -0.001 0.000 0.243 13 V C 1.053 176.988 176.094 -0.264 0.000 1.069 13 V CA 1.276 63.153 62.300 -0.705 0.000 1.089 13 V CB 0.432 31.753 31.823 -0.836 0.000 0.756 13 V HN 1.050 nan 8.190 nan 0.000 0.471 14 G N 0.337 108.966 108.800 -0.285 0.000 2.360 14 G HA2 0.393 4.353 3.960 -0.001 0.000 0.276 14 G HA3 0.393 4.353 3.960 -0.001 0.000 0.276 14 G C -1.769 172.834 174.900 -0.495 0.000 1.256 14 G CA -0.099 44.750 45.100 -0.418 0.000 0.890 14 G HN 0.355 nan 8.290 nan 0.000 0.486 15 E N -1.002 118.736 120.200 -0.771 0.000 2.331 15 E HA 0.623 4.973 4.350 -0.001 0.000 0.275 15 E C -1.714 174.597 176.600 -0.482 0.000 0.895 15 E CA -0.990 55.137 56.400 -0.455 0.000 0.753 15 E CB 2.801 32.320 29.700 -0.301 0.000 1.216 15 E HN 0.706 nan 8.360 nan 0.000 0.434 16 L N 2.173 123.317 121.223 -0.132 0.000 2.296 16 L HA 0.576 4.915 4.340 -0.001 0.000 0.286 16 L C -0.850 176.055 176.870 0.059 0.000 1.023 16 L CA 0.291 55.115 54.840 -0.028 0.000 0.812 16 L CB 1.653 43.562 42.059 -0.249 0.000 1.223 16 L HN 0.827 nan 8.230 nan 0.000 0.421 17 T N 1.507 116.056 114.554 -0.009 0.000 2.906 17 T HA 0.500 4.849 4.350 -0.001 0.000 0.295 17 T C -0.764 173.739 174.700 -0.328 0.000 1.075 17 T CA -0.941 61.093 62.100 -0.111 0.000 1.005 17 T CB 1.585 70.377 68.868 -0.127 0.000 1.136 17 T HN 0.672 nan 8.240 nan 0.000 0.498 18 K N 2.458 122.454 120.400 -0.674 0.000 2.394 18 K HA 0.524 4.844 4.320 -0.001 0.000 0.260 18 K C -0.418 175.950 176.600 -0.386 0.000 0.967 18 K CA -0.832 55.056 56.287 -0.665 0.000 0.855 18 K CB 0.793 32.639 32.500 -1.091 0.000 1.101 18 K HN 0.618 nan 8.250 nan 0.000 0.433 19 L N 2.550 123.650 121.223 -0.205 0.000 2.476 19 L HA 0.145 4.485 4.340 -0.001 0.000 0.255 19 L C 1.687 178.490 176.870 -0.113 0.000 1.218 19 L CA -0.091 54.670 54.840 -0.130 0.000 0.819 19 L CB 0.517 42.536 42.059 -0.067 0.000 1.119 19 L HN 0.819 nan 8.230 nan 0.000 0.485 20 A N 0.953 123.724 122.820 -0.082 0.000 2.125 20 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 20 A C 1.470 179.028 177.584 -0.043 0.000 1.156 20 A CA 1.746 53.745 52.037 -0.063 0.000 0.671 20 A CB -0.999 17.973 19.000 -0.047 0.000 0.794 20 A HN 0.942 nan 8.150 nan 0.000 0.459 21 N N -1.957 116.722 118.700 -0.035 0.000 2.336 21 N HA 0.326 5.066 4.740 -0.001 0.000 0.189 21 N C 0.989 176.496 175.510 -0.005 0.000 1.113 21 N CA 0.939 53.978 53.050 -0.018 0.000 0.858 21 N CB 0.042 38.522 38.487 -0.012 0.000 0.970 21 N HN 0.533 nan 8.380 nan 0.000 0.471 22 G N -1.314 107.480 108.800 -0.010 0.000 2.179 22 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 22 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 22 G C 0.249 175.225 174.900 0.125 0.000 0.977 22 G CA 0.080 45.202 45.100 0.036 0.000 0.641 22 G HN 0.807 nan 8.290 nan 0.000 0.533 23 A N 0.175 123.046 122.820 0.085 0.000 2.401 23 A HA 0.623 4.943 4.320 -0.001 0.000 0.259 23 A C 0.088 177.804 177.584 0.221 0.000 1.103 23 A CA -0.136 51.993 52.037 0.154 0.000 0.789 23 A CB 0.186 19.233 19.000 0.077 0.000 1.035 23 A HN 0.507 nan 8.150 nan 0.000 0.491 24 H N 1.069 120.225 119.070 0.144 0.000 2.562 24 H HA 0.514 5.069 4.556 -0.001 0.000 0.314 24 H C 0.697 176.118 175.328 0.154 0.000 1.079 24 H CA 0.768 56.919 56.048 0.171 0.000 1.349 24 H CB 1.106 31.062 29.762 0.324 0.000 1.432 24 H HN 0.770 nan 8.280 nan 0.000 0.479 25 T N 0.404 115.056 114.554 0.165 0.000 2.916 25 T HA 0.622 4.972 4.350 -0.001 0.000 0.292 25 T C -0.984 173.816 174.700 0.166 0.000 1.055 25 T CA -0.911 61.280 62.100 0.152 0.000 1.009 25 T CB 1.612 70.516 68.868 0.059 0.000 1.118 25 T HN 0.318 nan 8.240 nan 0.000 0.497 26 F N 0.716 120.676 119.950 0.016 0.000 2.578 26 F HA 0.740 5.267 4.527 -0.001 0.000 0.311 26 F C -0.799 174.940 175.800 -0.101 0.000 1.094 26 F CA -0.857 57.112 58.000 -0.052 0.000 0.923 26 F CB 2.049 41.039 39.000 -0.016 0.000 1.230 26 F HN 0.874 nan 8.300 nan 0.000 0.450 27 K N 5.190 125.001 120.400 -0.982 0.000 2.471 27 K HA 0.377 4.697 4.320 -0.001 0.000 0.252 27 K C -1.828 174.323 176.600 -0.749 0.000 0.938 27 K CA -0.587 55.358 56.287 -0.569 0.000 0.796 27 K CB 1.213 33.536 32.500 -0.296 0.000 1.161 27 K HN 0.700 nan 8.250 nan 0.000 0.425 28 Y N 1.595 121.794 120.300 -0.169 0.000 2.346 28 Y HA 0.235 4.785 4.550 -0.000 0.000 0.330 28 Y C 0.803 176.682 175.900 -0.034 0.000 1.178 28 Y CA -0.165 57.933 58.100 -0.002 0.000 1.331 28 Y CB 1.210 39.812 38.460 0.236 0.000 1.253 28 Y HN 0.628 nan 8.280 nan 0.000 0.529 29 A N 5.521 128.431 122.820 0.150 0.000 2.440 29 A HA 0.231 4.551 4.320 -0.001 0.000 0.251 29 A C -1.760 175.925 177.584 0.168 0.000 1.089 29 A CA -1.335 50.754 52.037 0.086 0.000 0.779 29 A CB 0.175 19.192 19.000 0.028 0.000 1.022 29 A HN 0.633 nan 8.150 nan 0.000 0.492 30 P HA -0.149 nan 4.420 nan 0.000 0.218 30 P C 0.832 178.182 177.300 0.082 0.000 1.148 30 P CA 1.365 64.514 63.100 0.081 0.000 0.822 30 P CB 0.261 31.986 31.700 0.042 0.000 0.784 31 E N -1.523 118.734 120.200 0.094 0.000 2.110 31 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 31 E C 1.763 178.445 176.600 0.136 0.000 0.988 31 E CA 0.923 57.377 56.400 0.092 0.000 0.804 31 E CB -0.967 28.789 29.700 0.094 0.000 0.745 31 E HN 0.425 nan 8.360 nan 0.000 0.458 32 W N 0.826 122.137 121.300 0.018 0.000 2.407 32 W HA -0.107 4.553 4.660 -0.000 0.000 0.305 32 W C 1.339 177.862 176.519 0.006 0.000 1.196 32 W CA 0.945 58.312 57.345 0.037 0.000 1.311 32 W CB -0.166 29.353 29.460 0.097 0.000 1.135 32 W HN 0.072 nan 8.180 nan 0.000 0.514 33 L N 1.171 122.426 121.223 0.053 0.000 2.191 33 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 33 L C 2.567 179.345 176.870 -0.153 0.000 1.103 33 L CA 1.362 56.145 54.840 -0.094 0.000 0.769 33 L CB -0.981 41.081 42.059 0.004 0.000 0.908 33 L HN -0.025 nan 8.230 nan 0.000 0.438 34 A N -0.612 122.142 122.820 -0.110 0.000 2.238 34 A HA 0.071 4.391 4.320 -0.001 0.000 0.210 34 A C 1.292 178.775 177.584 -0.168 0.000 1.179 34 A CA 0.221 52.189 52.037 -0.115 0.000 0.827 34 A CB -0.202 18.762 19.000 -0.059 0.000 0.856 34 A HN 0.396 nan 8.150 nan 0.000 0.488 35 S N 0.925 116.482 115.700 -0.238 0.000 2.560 35 S HA 0.148 4.618 4.470 -0.001 0.000 0.284 35 S C 1.450 175.856 174.600 -0.323 0.000 1.327 35 S CA -0.117 57.922 58.200 -0.268 0.000 1.055 35 S CB 0.707 63.698 63.200 -0.348 0.000 0.868 35 S HN 0.549 nan 8.310 nan 0.000 0.506 36 R N 2.064 122.360 120.500 -0.339 0.000 2.113 36 R HA -0.216 4.124 4.340 -0.001 0.000 0.244 36 R C 0.445 176.389 176.300 -0.593 0.000 1.142 36 R CA 1.891 57.674 56.100 -0.528 0.000 0.953 36 R CB -1.469 28.366 30.300 -0.776 0.000 0.860 36 R HN 0.850 nan 8.270 nan 0.000 0.438 37 Y N 1.433 121.619 120.300 -0.190 0.000 2.756 37 Y HA 0.537 5.086 4.550 -0.001 0.000 0.300 37 Y C 0.838 176.569 175.900 -0.282 0.000 1.113 37 Y CA -0.329 57.664 58.100 -0.178 0.000 1.291 37 Y CB 0.035 38.428 38.460 -0.111 0.000 1.175 37 Y HN 0.181 nan 8.280 nan 0.000 0.534 38 A N 2.597 125.203 122.820 -0.357 0.000 2.587 38 A HA 0.306 4.626 4.320 -0.001 0.000 0.233 38 A C 0.576 178.011 177.584 -0.248 0.000 1.049 38 A CA 0.038 51.695 52.037 -0.634 0.000 0.754 38 A CB 0.156 18.735 19.000 -0.703 0.000 0.977 38 A HN 0.588 nan 8.150 nan 0.000 0.509 39 R N 2.282 122.754 120.500 -0.047 0.000 2.740 39 R HA 0.640 4.980 4.340 -0.001 0.000 0.273 39 R C -3.464 173.036 176.300 0.335 0.000 0.998 39 R CA -1.873 54.323 56.100 0.160 0.000 0.900 39 R CB 1.490 31.915 30.300 0.210 0.000 1.223 39 R HN 0.481 nan 8.270 nan 0.000 0.466 40 P HA 0.127 nan 4.420 nan 0.000 0.274 40 P C 0.700 178.098 177.300 0.163 0.000 1.237 40 P CA -0.613 62.592 63.100 0.174 0.000 0.793 40 P CB 1.173 32.917 31.700 0.073 0.000 0.977 41 L N -0.292 120.985 121.223 0.090 0.000 2.141 41 L HA -0.048 4.291 4.340 -0.001 0.000 0.209 41 L C 1.333 177.921 176.870 -0.471 0.000 1.094 41 L CA 1.625 56.294 54.840 -0.284 0.000 0.763 41 L CB -0.098 41.516 42.059 -0.742 0.000 0.908 41 L HN 0.517 nan 8.230 nan 0.000 0.437 42 S N -2.285 113.162 115.700 -0.421 0.000 2.550 42 S HA 0.307 4.776 4.470 -0.001 0.000 0.270 42 S C 0.316 174.826 174.600 -0.151 0.000 1.145 42 S CA -0.762 57.234 58.200 -0.340 0.000 0.852 42 S CB 1.325 64.161 63.200 -0.607 0.000 1.119 42 S HN 0.106 nan 8.310 nan 0.000 0.465 43 L N 2.889 124.051 121.223 -0.101 0.000 2.456 43 L HA 0.031 4.371 4.340 -0.001 0.000 0.224 43 L C 2.281 179.122 176.870 -0.049 0.000 1.148 43 L CA 1.189 55.994 54.840 -0.058 0.000 0.825 43 L CB -0.440 41.559 42.059 -0.101 0.000 0.937 43 L HN 0.804 nan 8.230 nan 0.000 0.450 44 S N -0.675 114.976 115.700 -0.081 0.000 2.558 44 S HA 0.119 4.589 4.470 -0.001 0.000 0.217 44 S C 0.840 175.427 174.600 -0.023 0.000 0.975 44 S CA -0.050 58.130 58.200 -0.034 0.000 0.912 44 S CB -0.028 63.160 63.200 -0.019 0.000 0.776 44 S HN 0.368 nan 8.310 nan 0.000 0.526 45 L N 2.705 123.894 121.223 -0.056 0.000 2.594 45 L HA 0.444 4.783 4.340 -0.001 0.000 0.245 45 L C -2.721 174.223 176.870 0.124 0.000 1.460 45 L CA -2.071 52.774 54.840 0.008 0.000 0.865 45 L CB 1.236 43.200 42.059 -0.157 0.000 1.131 45 L HN 0.019 nan 8.230 nan 0.000 0.506 46 P HA -0.012 nan 4.420 nan 0.000 0.267 46 P C 0.031 177.374 177.300 0.071 0.000 1.200 46 P CA -0.020 63.126 63.100 0.076 0.000 0.772 46 P CB 0.883 32.619 31.700 0.061 0.000 0.855 47 L N 2.662 123.823 121.223 -0.103 0.000 2.578 47 L HA 0.004 4.344 4.340 -0.001 0.000 0.279 47 L C 1.262 178.085 176.870 -0.079 0.000 1.227 47 L CA 0.912 55.557 54.840 -0.324 0.000 0.900 47 L CB -0.605 41.271 42.059 -0.306 0.000 1.144 47 L HN 0.538 nan 8.230 nan 0.000 0.496 48 Q N 2.865 122.673 119.800 0.014 0.000 2.702 48 Q HA 0.523 4.863 4.340 -0.001 0.000 0.289 48 Q C -1.493 174.605 176.000 0.165 0.000 0.923 48 Q CA -1.236 54.627 55.803 0.100 0.000 0.787 48 Q CB 1.695 30.517 28.738 0.139 0.000 1.476 48 Q HN 0.474 nan 8.270 nan 0.000 0.402 49 R N 0.044 120.612 120.500 0.113 0.000 2.500 49 R HA 0.789 5.129 4.340 -0.001 0.000 0.277 49 R C 0.208 176.570 176.300 0.104 0.000 1.026 49 R CA 0.287 56.453 56.100 0.110 0.000 1.058 49 R CB 1.294 31.632 30.300 0.063 0.000 1.078 49 R HN 1.018 nan 8.270 nan 0.000 0.509 50 G N 1.129 109.978 108.800 0.081 0.000 2.756 50 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.678 50 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.678 50 G C -0.968 173.963 174.900 0.051 0.000 1.349 50 G CA -0.898 44.233 45.100 0.052 0.000 0.847 50 G HN 0.747 nan 8.290 nan 0.000 0.548 51 N N -0.478 118.237 118.700 0.026 0.000 2.497 51 N HA 0.349 5.088 4.740 -0.001 0.000 0.268 51 N C 0.188 175.740 175.510 0.071 0.000 1.171 51 N CA -0.043 53.021 53.050 0.023 0.000 0.948 51 N CB 0.709 39.200 38.487 0.006 0.000 1.069 51 N HN 0.439 nan 8.380 nan 0.000 0.460 52 I N 1.600 122.234 120.570 0.106 0.000 2.321 52 I HA 0.104 4.274 4.170 -0.001 0.000 0.291 52 I C 1.205 177.406 176.117 0.140 0.000 0.998 52 I CA -0.283 61.102 61.300 0.142 0.000 1.227 52 I CB 1.451 39.569 38.000 0.198 0.000 1.368 52 I HN 0.649 nan 8.210 nan 0.000 0.466 53 T N -0.303 114.320 114.554 0.116 0.000 3.040 53 T HA 0.114 4.464 4.350 -0.001 0.000 0.266 53 T C 0.719 175.488 174.700 0.116 0.000 1.005 53 T CA -0.358 61.810 62.100 0.113 0.000 0.906 53 T CB -0.049 68.866 68.868 0.078 0.000 1.082 53 T HN 0.577 nan 8.240 nan 0.000 0.531 54 S N 1.438 117.207 115.700 0.116 0.000 2.580 54 S HA 0.097 4.567 4.470 -0.001 0.000 0.266 54 S C 0.667 175.344 174.600 0.128 0.000 1.354 54 S CA -0.352 57.910 58.200 0.104 0.000 1.008 54 S CB 0.436 63.694 63.200 0.095 0.000 0.898 54 S HN 0.148 nan 8.310 nan 0.000 0.555 55 D N 1.266 121.729 120.400 0.104 0.000 2.263 55 D HA -0.046 4.594 4.640 -0.001 0.000 0.208 55 D C 2.122 178.528 176.300 0.178 0.000 0.971 55 D CA 1.391 55.464 54.000 0.121 0.000 0.867 55 D CB -0.759 40.084 40.800 0.071 0.000 0.929 55 D HN 0.727 nan 8.370 nan 0.000 0.492 56 A N 0.523 123.431 122.820 0.146 0.000 1.978 56 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 56 A C 2.490 180.189 177.584 0.191 0.000 1.170 56 A CA 1.135 53.258 52.037 0.143 0.000 0.636 56 A CB -0.543 18.513 19.000 0.093 0.000 0.810 56 A HN 0.167 nan 8.150 nan 0.000 0.448 57 V N -1.456 118.602 119.914 0.240 0.000 2.270 57 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 57 V C 2.224 178.604 176.094 0.477 0.000 1.043 57 V CA 2.030 64.543 62.300 0.355 0.000 1.014 57 V CB -1.038 31.016 31.823 0.385 0.000 0.645 57 V HN 0.638 nan 8.190 nan 0.000 0.447 58 F N 1.869 121.959 119.950 0.233 0.000 2.095 58 F HA -0.230 4.297 4.527 0.001 0.000 0.298 58 F C 2.370 178.230 175.800 0.101 0.000 1.104 58 F CA 2.136 60.193 58.000 0.094 0.000 1.232 58 F CB -0.320 38.628 39.000 -0.086 0.000 0.987 58 F HN 0.183 nan 8.300 nan 0.000 0.475 59 N N 0.110 118.989 118.700 0.299 0.000 2.166 59 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 59 N C 1.801 177.316 175.510 0.009 0.000 1.019 59 N CA 1.509 54.649 53.050 0.149 0.000 0.856 59 N CB -0.990 37.600 38.487 0.171 0.000 0.993 59 N HN 0.420 nan 8.380 nan 0.000 0.426 60 F N 0.823 120.712 119.950 -0.102 0.000 2.075 60 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 60 F C 1.870 177.441 175.800 -0.382 0.000 1.113 60 F CA 1.367 59.194 58.000 -0.289 0.000 1.218 60 F CB -0.518 38.201 39.000 -0.470 0.000 0.984 60 F HN -0.103 nan 8.300 nan 0.000 0.472 61 F N 0.510 120.377 119.950 -0.139 0.000 2.234 61 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 61 F C 2.306 177.897 175.800 -0.348 0.000 1.087 61 F CA 1.584 59.434 58.000 -0.251 0.000 1.340 61 F CB -0.839 38.137 39.000 -0.039 0.000 1.031 61 F HN 0.047 nan 8.300 nan 0.000 0.500 62 D N 0.013 120.253 120.400 -0.267 0.000 2.144 62 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 62 D C 1.832 177.993 176.300 -0.232 0.000 0.984 62 D CA 1.119 54.927 54.000 -0.319 0.000 0.834 62 D CB -0.159 40.391 40.800 -0.418 0.000 0.955 62 D HN 0.012 nan 8.370 nan 0.000 0.465 63 N N -0.194 118.343 118.700 -0.272 0.000 2.573 63 N HA -0.052 4.687 4.740 -0.001 0.000 0.187 63 N C 1.313 176.644 175.510 -0.299 0.000 1.107 63 N CA 0.300 53.192 53.050 -0.262 0.000 0.918 63 N CB 0.118 38.435 38.487 -0.283 0.000 0.966 63 N HN 0.393 nan 8.380 nan 0.000 0.448 64 L N 0.000 121.020 121.223 -0.339 0.000 2.509 64 L HA 0.143 4.483 4.340 -0.001 0.000 0.222 64 L C 0.698 177.462 176.870 -0.177 0.000 1.123 64 L CA 0.227 54.898 54.840 -0.281 0.000 0.856 64 L CB 0.064 41.956 42.059 -0.278 0.000 0.985 64 L HN -0.015 nan 8.230 nan 0.000 0.456 65 L N -0.424 120.707 121.223 -0.153 0.000 2.416 65 L HA 0.354 4.693 4.340 -0.001 0.000 0.262 65 L C -2.111 174.703 176.870 -0.093 0.000 1.093 65 L CA -2.076 52.696 54.840 -0.114 0.000 0.801 65 L CB 0.374 42.372 42.059 -0.103 0.000 1.191 65 L HN -0.297 nan 8.230 nan 0.000 0.459 66 P HA -0.011 nan 4.420 nan 0.000 0.266 66 P C -0.576 176.696 177.300 -0.045 0.000 1.195 66 P CA 0.109 63.176 63.100 -0.055 0.000 0.768 66 P CB 0.537 32.208 31.700 -0.047 0.000 0.838 67 D N -0.189 120.190 120.400 -0.035 0.000 2.117 67 D HA -0.087 4.553 4.640 -0.001 0.000 0.198 67 D C 0.764 177.055 176.300 -0.016 0.000 0.982 67 D CA 1.204 55.187 54.000 -0.028 0.000 0.828 67 D CB -0.450 40.336 40.800 -0.023 0.000 0.967 67 D HN 0.265 nan 8.370 nan 0.000 0.464 68 S N 0.589 116.281 115.700 -0.013 0.000 2.525 68 S HA 0.050 4.520 4.470 -0.001 0.000 0.285 68 S C -1.738 172.861 174.600 -0.003 0.000 1.283 68 S CA -1.245 56.952 58.200 -0.006 0.000 1.072 68 S CB 1.124 64.319 63.200 -0.009 0.000 0.867 68 S HN -0.179 nan 8.310 nan 0.000 0.492 69 P HA -0.007 nan 4.420 nan 0.000 0.220 69 P C 1.073 178.379 177.300 0.010 0.000 1.148 69 P CA 0.914 64.020 63.100 0.011 0.000 0.803 69 P CB 0.078 31.786 31.700 0.015 0.000 0.782 70 I N -1.470 119.104 120.570 0.007 0.000 2.286 70 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 70 I C 2.119 178.240 176.117 0.008 0.000 1.104 70 I CA 1.140 62.445 61.300 0.009 0.000 1.397 70 I CB -0.723 37.282 38.000 0.007 0.000 1.072 70 I HN -0.192 nan 8.210 nan 0.000 0.417 71 V N 0.971 120.886 119.914 0.001 0.000 2.343 71 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 71 V C 2.548 178.642 176.094 0.001 0.000 1.051 71 V CA 1.803 64.102 62.300 -0.002 0.000 1.036 71 V CB -0.799 31.015 31.823 -0.015 0.000 0.654 71 V HN 0.372 nan 8.190 nan 0.000 0.451 72 R N -0.089 120.411 120.500 -0.000 0.000 2.096 72 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 72 R C 2.055 178.364 176.300 0.016 0.000 1.127 72 R CA 1.599 57.701 56.100 0.004 0.000 0.968 72 R CB -0.459 29.845 30.300 0.006 0.000 0.861 72 R HN 0.528 nan 8.270 nan 0.000 0.440 73 D N 0.453 120.863 120.400 0.017 0.000 2.123 73 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 73 D C 1.962 178.272 176.300 0.017 0.000 0.992 73 D CA 1.221 55.233 54.000 0.020 0.000 0.833 73 D CB -0.117 40.694 40.800 0.019 0.000 0.954 73 D HN 0.234 nan 8.370 nan 0.000 0.455 74 R N 0.240 120.749 120.500 0.014 0.000 2.081 74 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 74 R C 2.590 178.901 176.300 0.018 0.000 1.131 74 R CA 0.791 56.897 56.100 0.010 0.000 0.960 74 R CB -0.329 29.980 30.300 0.014 0.000 0.856 74 R HN 0.259 nan 8.270 nan 0.000 0.436 75 I N 0.336 120.929 120.570 0.038 0.000 2.179 75 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 75 I C 2.303 178.484 176.117 0.107 0.000 1.088 75 I CA 1.149 62.504 61.300 0.091 0.000 1.357 75 I CB -0.384 37.637 38.000 0.036 0.000 1.051 75 I HN -0.037 nan 8.210 nan 0.000 0.409 76 V N 1.093 121.040 119.914 0.056 0.000 2.287 76 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 76 V C 2.543 178.647 176.094 0.016 0.000 1.053 76 V CA 2.188 64.522 62.300 0.055 0.000 1.027 76 V CB -0.727 31.126 31.823 0.050 0.000 0.646 76 V HN 0.426 nan 8.190 nan 0.000 0.447 77 K N -0.461 119.927 120.400 -0.019 0.000 2.148 77 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 77 K C 2.461 178.906 176.600 -0.258 0.000 1.050 77 K CA 0.961 57.194 56.287 -0.092 0.000 0.942 77 K CB -0.080 32.392 32.500 -0.047 0.000 0.724 77 K HN 0.149 nan 8.250 nan 0.000 0.446 78 R N 0.003 120.390 120.500 -0.189 0.000 2.062 78 R HA -0.093 4.247 4.340 -0.001 0.000 0.229 78 R C 0.966 176.935 176.300 -0.552 0.000 1.128 78 R CA 1.630 57.525 56.100 -0.341 0.000 0.960 78 R CB -0.229 29.925 30.300 -0.244 0.000 0.855 78 R HN 0.293 nan 8.270 nan 0.000 0.432 79 Y N -0.081 120.089 120.300 -0.216 0.000 2.555 79 Y HA 0.245 4.795 4.550 -0.001 0.000 0.259 79 Y C -0.172 175.700 175.900 -0.046 0.000 1.179 79 Y CA -0.385 57.637 58.100 -0.129 0.000 1.230 79 Y CB 0.004 38.432 38.460 -0.052 0.000 1.146 79 Y HN 0.150 nan 8.280 nan 0.000 0.526 80 H N -0.882 118.254 119.070 0.110 0.000 2.713 80 H HA -0.161 4.395 4.556 -0.001 0.000 0.311 80 H C 0.841 176.224 175.328 0.092 0.000 1.175 80 H CA 0.285 56.379 56.048 0.077 0.000 1.143 80 H CB -1.386 28.407 29.762 0.051 0.000 1.434 80 H HN 0.439 nan 8.280 nan 0.000 0.418 81 A N 0.737 123.658 122.820 0.168 0.000 2.555 81 A HA 0.023 4.342 4.320 -0.001 0.000 0.233 81 A C 1.614 179.269 177.584 0.119 0.000 1.060 81 A CA 0.637 52.751 52.037 0.127 0.000 0.759 81 A CB 0.436 19.489 19.000 0.087 0.000 0.995 81 A HN 0.505 nan 8.150 nan 0.000 0.506 82 K N 0.518 120.984 120.400 0.110 0.000 2.103 82 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 82 K C 0.972 177.628 176.600 0.093 0.000 1.048 82 K CA 1.725 58.072 56.287 0.099 0.000 0.930 82 K CB -0.238 32.323 32.500 0.103 0.000 0.716 82 K HN 0.905 nan 8.250 nan 0.000 0.444 83 S N -1.541 114.220 115.700 0.102 0.000 2.800 83 S HA 0.343 4.813 4.470 -0.001 0.000 0.293 83 S C -0.017 174.641 174.600 0.097 0.000 1.209 83 S CA -1.058 57.201 58.200 0.097 0.000 0.884 83 S CB 1.302 64.566 63.200 0.106 0.000 1.244 83 S HN 0.047 nan 8.310 nan 0.000 0.540 84 R N -0.142 120.417 120.500 0.098 0.000 2.362 84 R HA 0.306 4.646 4.340 -0.001 0.000 0.227 84 R C -0.210 176.157 176.300 0.111 0.000 0.905 84 R CA -0.151 56.002 56.100 0.088 0.000 1.067 84 R CB -0.029 30.316 30.300 0.075 0.000 1.078 84 R HN 0.478 nan 8.270 nan 0.000 0.516 85 Q N 0.956 120.855 119.800 0.165 0.000 2.474 85 Q HA 0.017 4.357 4.340 -0.001 0.000 0.256 85 Q C -1.500 174.610 176.000 0.182 0.000 1.048 85 Q CA -1.136 54.810 55.803 0.238 0.000 0.922 85 Q CB 0.364 29.330 28.738 0.380 0.000 1.288 85 Q HN -0.076 nan 8.270 nan 0.000 0.484 86 P HA -0.233 nan 4.420 nan 0.000 0.215 86 P C 1.049 178.419 177.300 0.116 0.000 1.157 86 P CA 1.380 64.487 63.100 0.012 0.000 0.874 86 P CB -0.113 31.451 31.700 -0.227 0.000 0.790 87 F N 1.824 121.884 119.950 0.183 0.000 2.091 87 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 87 F C 1.886 177.663 175.800 -0.037 0.000 1.103 87 F CA 1.976 59.959 58.000 -0.029 0.000 1.228 87 F CB -0.626 38.238 39.000 -0.227 0.000 0.984 87 F HN -0.167 nan 8.300 nan 0.000 0.477 88 D N 0.293 120.854 120.400 0.267 0.000 2.144 88 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 88 D C 2.433 178.730 176.300 -0.006 0.000 0.978 88 D CA 1.312 55.401 54.000 0.147 0.000 0.833 88 D CB -0.313 40.601 40.800 0.190 0.000 0.961 88 D HN 0.364 nan 8.370 nan 0.000 0.470 89 L N 0.318 121.531 121.223 -0.017 0.000 2.109 89 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 89 L C 2.470 179.244 176.870 -0.161 0.000 1.086 89 L CA 0.444 55.238 54.840 -0.077 0.000 0.760 89 L CB -0.175 41.852 42.059 -0.053 0.000 0.910 89 L HN -0.019 nan 8.230 nan 0.000 0.437 90 L N -1.278 119.840 121.223 -0.174 0.000 2.291 90 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 90 L C 2.583 179.284 176.870 -0.281 0.000 1.120 90 L CA 0.444 55.156 54.840 -0.213 0.000 0.799 90 L CB -0.335 41.612 42.059 -0.186 0.000 0.925 90 L HN 0.140 nan 8.230 nan 0.000 0.446 91 S N -0.510 114.983 115.700 -0.345 0.000 2.399 91 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 91 S C 1.829 176.292 174.600 -0.230 0.000 1.022 91 S CA 1.098 59.102 58.200 -0.327 0.000 0.983 91 S CB -0.031 63.002 63.200 -0.278 0.000 0.803 91 S HN 0.423 nan 8.310 nan 0.000 0.480 92 E N 0.860 120.899 120.200 -0.269 0.000 2.127 92 E HA 0.129 4.479 4.350 -0.001 0.000 0.191 92 E C 1.774 178.063 176.600 -0.518 0.000 0.964 92 E CA 0.679 56.830 56.400 -0.416 0.000 0.832 92 E CB -0.091 29.265 29.700 -0.574 0.000 0.790 92 E HN 0.710 nan 8.360 nan 0.000 0.465 93 I N -3.146 117.176 120.570 -0.414 0.000 4.009 93 I HA 0.445 4.615 4.170 -0.001 0.000 0.331 93 I C 1.222 177.220 176.117 -0.198 0.000 1.462 93 I CA 0.051 61.148 61.300 -0.338 0.000 1.117 93 I CB 0.527 38.326 38.000 -0.335 0.000 1.091 93 I HN -0.134 nan 8.210 nan 0.000 0.410 94 G N 1.259 109.958 108.800 -0.169 0.000 3.210 94 G HA2 0.006 3.966 3.960 -0.001 0.000 0.220 94 G HA3 0.006 3.966 3.960 -0.001 0.000 0.220 94 G C 1.254 176.122 174.900 -0.053 0.000 1.200 94 G CA -0.223 44.816 45.100 -0.102 0.000 0.834 94 G HN 0.186 nan 8.290 nan 0.000 0.524 95 R N 0.151 120.619 120.500 -0.055 0.000 2.115 95 R HA 0.086 4.425 4.340 -0.001 0.000 0.226 95 R C 0.174 176.474 176.300 -0.001 0.000 1.100 95 R CA 0.602 56.693 56.100 -0.017 0.000 0.980 95 R CB 0.050 30.344 30.300 -0.009 0.000 0.875 95 R HN 0.414 nan 8.270 nan 0.000 0.445 96 D N -0.326 120.069 120.400 -0.009 0.000 2.686 96 D HA 0.337 4.977 4.640 -0.001 0.000 0.249 96 D C -1.024 175.259 176.300 -0.028 0.000 1.260 96 D CA -0.345 53.654 54.000 -0.002 0.000 0.910 96 D CB 1.103 41.923 40.800 0.032 0.000 1.323 96 D HN 0.085 nan 8.370 nan 0.000 0.561 97 S N 1.150 116.828 115.700 -0.037 0.000 2.794 97 S HA 0.574 5.043 4.470 -0.001 0.000 0.299 97 S C -0.748 173.804 174.600 -0.080 0.000 1.179 97 S CA -0.892 57.267 58.200 -0.068 0.000 0.838 97 S CB 0.727 63.878 63.200 -0.080 0.000 1.206 97 S HN 0.203 nan 8.310 nan 0.000 0.523 98 V N 2.149 121.993 119.914 -0.115 0.000 2.585 98 V HA 0.548 4.668 4.120 -0.001 0.000 0.296 98 V C 1.369 177.411 176.094 -0.088 0.000 1.035 98 V CA 1.668 63.888 62.300 -0.133 0.000 1.084 98 V CB -0.379 31.338 31.823 -0.176 0.000 0.953 98 V HN 1.694 nan 8.190 nan 0.000 0.483 99 G N 4.536 113.307 108.800 -0.048 0.000 2.508 99 G HA2 0.160 4.119 3.960 -0.001 0.000 0.220 99 G HA3 0.160 4.119 3.960 -0.001 0.000 0.220 99 G C 0.236 175.156 174.900 0.034 0.000 1.287 99 G CA -0.143 44.971 45.100 0.023 0.000 0.916 99 G HN 1.688 nan 8.290 nan 0.000 0.574 100 A N -0.974 121.885 122.820 0.065 0.000 2.594 100 A HA 0.664 4.983 4.320 -0.001 0.000 0.287 100 A C 0.428 178.056 177.584 0.073 0.000 1.227 100 A CA 0.842 52.919 52.037 0.066 0.000 0.952 100 A CB 0.293 19.345 19.000 0.087 0.000 1.161 100 A HN 1.609 nan 8.150 nan 0.000 0.524 101 V N 1.528 121.487 119.914 0.074 0.000 2.408 101 V HA 0.324 4.444 4.120 -0.001 0.000 0.267 101 V C 0.086 176.243 176.094 0.104 0.000 1.047 101 V CA 0.284 62.646 62.300 0.103 0.000 0.937 101 V CB 0.964 32.872 31.823 0.141 0.000 0.999 101 V HN 0.378 nan 8.190 nan 0.000 0.472 102 T N 7.262 121.902 114.554 0.142 0.000 2.786 102 T HA 0.589 4.939 4.350 -0.001 0.000 0.283 102 T C -0.381 174.437 174.700 0.197 0.000 0.992 102 T CA -0.279 61.903 62.100 0.137 0.000 0.954 102 T CB 0.729 69.671 68.868 0.124 0.000 0.934 102 T HN 0.351 nan 8.240 nan 0.000 0.440 103 L N 5.912 127.205 121.223 0.117 0.000 2.287 103 L HA 0.688 5.028 4.340 -0.001 0.000 0.287 103 L C -0.242 176.656 176.870 0.047 0.000 1.022 103 L CA -0.875 54.015 54.840 0.084 0.000 0.814 103 L CB 0.922 42.975 42.059 -0.009 0.000 1.217 103 L HN 0.585 nan 8.230 nan 0.000 0.420 104 I N 1.650 122.282 120.570 0.104 0.000 2.656 104 I HA 0.611 4.781 4.170 -0.001 0.000 0.292 104 I C -2.660 173.493 176.117 0.060 0.000 1.144 104 I CA -2.118 59.219 61.300 0.061 0.000 1.038 104 I CB 2.338 40.379 38.000 0.069 0.000 1.244 104 I HN 0.273 nan 8.210 nan 0.000 0.420 117 W N 0.280 121.582 121.300 0.003 0.000 2.937 117 W HA 0.770 5.429 4.660 -0.001 0.000 0.360 117 W C -1.224 175.286 176.519 -0.014 0.000 1.215 117 W CA -0.287 57.053 57.345 -0.009 0.000 1.183 117 W CB 0.693 30.156 29.460 0.006 0.000 1.458 117 W HN 0.913 nan 8.180 nan 0.000 0.574 118 E N 2.096 122.459 120.200 0.272 0.000 2.191 118 E HA 0.357 4.706 4.350 -0.001 0.000 0.263 118 E C -0.762 175.993 176.600 0.257 0.000 0.881 118 E CA -0.759 55.739 56.400 0.163 0.000 0.757 118 E CB 1.319 31.052 29.700 0.054 0.000 1.147 118 E HN 0.442 nan 8.360 nan 0.000 0.414 119 K N 3.440 124.005 120.400 0.274 0.000 2.295 119 K HA 0.255 4.575 4.320 -0.001 0.000 0.270 119 K C -0.295 176.377 176.600 0.120 0.000 1.011 119 K CA -0.041 56.372 56.287 0.210 0.000 0.953 119 K CB 0.693 33.307 32.500 0.189 0.000 0.956 119 K HN 0.453 nan 8.250 nan 0.000 0.477 120 L N 2.170 123.459 121.223 0.110 0.000 2.317 120 L HA 0.299 4.639 4.340 -0.001 0.000 0.281 120 L C 0.570 177.492 176.870 0.085 0.000 1.024 120 L CA -0.889 54.003 54.840 0.086 0.000 0.810 120 L CB 1.696 43.807 42.059 0.086 0.000 1.240 120 L HN 0.752 nan 8.230 nan 0.000 0.427 121 T N -2.417 112.173 114.554 0.059 0.000 2.899 121 T HA 0.217 4.566 4.350 -0.001 0.000 0.284 121 T C 0.892 175.620 174.700 0.048 0.000 1.004 121 T CA -0.743 61.387 62.100 0.051 0.000 1.043 121 T CB 1.499 70.388 68.868 0.035 0.000 1.013 121 T HN 0.643 nan 8.240 nan 0.000 0.518 122 E N 0.881 121.108 120.200 0.045 0.000 2.114 122 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 122 E C 2.421 179.031 176.600 0.017 0.000 1.008 122 E CA 1.419 57.840 56.400 0.036 0.000 0.810 122 E CB -0.461 29.257 29.700 0.031 0.000 0.739 122 E HN 0.818 nan 8.360 nan 0.000 0.456 123 A N 1.482 124.311 122.820 0.015 0.000 1.883 123 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 123 A C 2.085 179.671 177.584 0.004 0.000 1.186 123 A CA 1.382 53.422 52.037 0.006 0.000 0.624 123 A CB -0.386 18.617 19.000 0.006 0.000 0.822 123 A HN 0.094 nan 8.150 nan 0.000 0.444 124 R N -1.270 119.237 120.500 0.012 0.000 2.090 124 R HA -0.049 4.291 4.340 -0.001 0.000 0.228 124 R C 2.089 178.392 176.300 0.005 0.000 1.110 124 R CA 1.196 57.302 56.100 0.011 0.000 0.973 124 R CB -0.581 29.730 30.300 0.019 0.000 0.869 124 R HN 0.492 nan 8.270 nan 0.000 0.440 125 L N 1.719 122.945 121.223 0.005 0.000 2.046 125 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 125 L C 2.144 178.990 176.870 -0.039 0.000 1.077 125 L CA 1.861 56.687 54.840 -0.023 0.000 0.747 125 L CB -0.498 41.545 42.059 -0.027 0.000 0.896 125 L HN 0.139 nan 8.230 nan 0.000 0.432 126 E N -0.815 119.368 120.200 -0.028 0.000 2.153 126 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 126 E C 2.081 178.662 176.600 -0.031 0.000 0.988 126 E CA 1.148 57.529 56.400 -0.033 0.000 0.811 126 E CB -0.059 29.625 29.700 -0.027 0.000 0.746 126 E HN 0.691 nan 8.360 nan 0.000 0.466 127 E N -0.240 119.948 120.200 -0.020 0.000 2.051 127 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 127 E C 2.038 178.635 176.600 -0.004 0.000 0.991 127 E CA 1.437 57.826 56.400 -0.018 0.000 0.799 127 E CB 0.150 29.847 29.700 -0.005 0.000 0.748 127 E HN 0.138 nan 8.360 nan 0.000 0.449 128 V N 1.382 121.308 119.914 0.020 0.000 2.295 128 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 128 V C 2.365 178.492 176.094 0.055 0.000 1.049 128 V CA 1.460 63.799 62.300 0.064 0.000 1.024 128 V CB -0.417 31.459 31.823 0.088 0.000 0.648 128 V HN 0.367 nan 8.190 nan 0.000 0.447 129 L N 0.709 121.942 121.223 0.018 0.000 2.549 129 L HA -0.063 4.277 4.340 -0.001 0.000 0.229 129 L C 1.919 178.830 176.870 0.068 0.000 1.158 129 L CA 1.616 56.477 54.840 0.036 0.000 0.842 129 L CB -0.773 41.273 42.059 -0.020 0.000 0.952 129 L HN 0.603 nan 8.230 nan 0.000 0.452 130 T N -5.835 108.695 114.554 -0.039 0.000 3.091 130 T HA 0.308 4.658 4.350 -0.001 0.000 0.277 130 T C 1.567 176.064 174.700 -0.339 0.000 0.996 130 T CA 0.346 62.295 62.100 -0.251 0.000 0.897 130 T CB 0.579 69.317 68.868 -0.216 0.000 1.109 130 T HN 0.121 nan 8.240 nan 0.000 0.534 131 A N 1.705 124.453 122.820 -0.120 0.000 2.076 131 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 131 A C 1.949 179.493 177.584 -0.068 0.000 1.160 131 A CA 1.446 53.437 52.037 -0.076 0.000 0.653 131 A CB -1.129 17.877 19.000 0.010 0.000 0.801 131 A HN 0.868 nan 8.150 nan 0.000 0.455 132 Y N -0.423 119.870 120.300 -0.011 0.000 2.352 132 Y HA -0.020 4.530 4.550 -0.001 0.000 0.292 132 Y C 1.710 177.602 175.900 -0.013 0.000 1.136 132 Y CA 1.245 59.337 58.100 -0.014 0.000 1.227 132 Y CB -0.541 37.911 38.460 -0.013 0.000 0.991 132 Y HN 0.191 nan 8.280 nan 0.000 0.545 133 K N 0.814 120.906 120.400 -0.514 0.000 2.280 133 K HA 0.056 4.376 4.320 -0.001 0.000 0.202 133 K C 1.544 178.077 176.600 -0.111 0.000 1.047 133 K CA 0.954 57.059 56.287 -0.302 0.000 0.942 133 K CB -0.150 32.103 32.500 -0.411 0.000 0.739 133 K HN 0.458 nan 8.250 nan 0.000 0.457 134 A N 1.268 124.030 122.820 -0.097 0.000 2.610 134 A HA 0.112 4.432 4.320 -0.001 0.000 0.286 134 A C -0.694 176.877 177.584 -0.021 0.000 1.306 134 A CA -0.253 51.753 52.037 -0.052 0.000 0.942 134 A CB 0.090 19.055 19.000 -0.059 0.000 1.112 134 A HN 0.243 nan 8.150 nan 0.000 0.527 135 D N -0.508 119.898 120.400 0.010 0.000 2.907 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.226 135 D C -0.229 176.079 176.300 0.014 0.000 1.141 135 D CA 0.832 54.846 54.000 0.023 0.000 0.779 135 D CB -1.326 39.478 40.800 0.006 0.000 1.095 135 D HN 0.359 nan 8.370 nan 0.000 0.430 136 I N 1.268 121.852 120.570 0.023 0.000 2.365 136 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 136 I C -1.716 174.423 176.117 0.038 0.000 1.004 136 I CA -2.007 59.299 61.300 0.011 0.000 1.311 136 I CB 0.818 38.820 38.000 0.004 0.000 1.401 136 I HN -0.193 nan 8.210 nan 0.000 0.491 137 P HA 0.250 nan 4.420 nan 0.000 0.286 137 P C 0.049 177.338 177.300 -0.018 0.000 1.269 137 P CA -0.404 62.703 63.100 0.012 0.000 0.787 137 P CB 1.341 33.052 31.700 0.019 0.000 0.920 138 L N 0.969 122.179 121.223 -0.022 0.000 3.781 138 L HA -0.304 4.036 4.340 -0.001 0.000 0.426 138 L C 1.053 177.889 176.870 -0.057 0.000 1.197 138 L CA 0.881 55.689 54.840 -0.053 0.000 0.907 138 L CB -2.398 39.592 42.059 -0.115 0.000 1.812 138 L HN 0.960 nan 8.230 nan 0.000 0.956 142 R N 2.108 122.573 120.500 -0.058 0.000 2.200 142 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 142 R C 1.755 178.030 176.300 -0.043 0.000 1.127 142 R CA 2.056 58.097 56.100 -0.098 0.000 0.989 142 R CB -0.054 30.184 30.300 -0.103 0.000 0.869 142 R HN 0.834 nan 8.270 nan 0.000 0.459 143 E N 1.045 121.242 120.200 -0.006 0.000 2.118 143 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 143 E C 0.343 176.962 176.600 0.032 0.000 0.992 143 E CA 1.004 57.411 56.400 0.013 0.000 0.804 143 E CB 0.172 29.884 29.700 0.020 0.000 0.741 143 E HN 0.098 nan 8.360 nan 0.000 0.458 144 E N -0.610 119.630 120.200 0.065 0.000 2.314 144 E HA 0.143 4.493 4.350 -0.001 0.000 0.262 144 E C -0.176 176.482 176.600 0.097 0.000 1.093 144 E CA 0.060 56.523 56.400 0.105 0.000 0.908 144 E CB 1.222 31.042 29.700 0.200 0.000 1.091 144 E HN 0.164 nan 8.360 nan 0.000 0.425 145 N N 0.176 118.948 118.700 0.121 0.000 2.011 145 N HA 0.045 4.785 4.740 -0.001 0.000 0.228 145 N C -0.732 174.876 175.510 0.163 0.000 1.378 145 N CA 0.067 53.191 53.050 0.124 0.000 0.852 145 N CB 0.604 39.139 38.487 0.080 0.000 1.111 145 N HN 0.327 nan 8.380 nan 0.000 0.497 146 D N -0.382 120.122 120.400 0.172 0.000 2.623 146 D HA 0.150 4.790 4.640 -0.001 0.000 0.252 146 D C -1.262 175.190 176.300 0.254 0.000 1.294 146 D CA -0.321 53.777 54.000 0.164 0.000 0.824 146 D CB -0.368 40.494 40.800 0.103 0.000 1.070 146 D HN 0.260 nan 8.370 nan 0.000 0.487 147 F N 2.018 122.024 119.950 0.093 0.000 2.363 147 F HA 0.404 4.931 4.527 -0.000 0.000 0.366 147 F C -0.512 175.347 175.800 0.099 0.000 1.083 147 F CA -0.972 57.081 58.000 0.089 0.000 1.176 147 F CB 0.290 39.343 39.000 0.089 0.000 1.432 147 F HN -0.361 nan 8.300 nan 0.000 0.482 148 R N 7.564 128.159 120.500 0.158 0.000 2.310 148 R HA 0.435 4.775 4.340 -0.001 0.000 0.316 148 R C -0.748 175.504 176.300 -0.081 0.000 1.004 148 R CA -0.516 55.545 56.100 -0.065 0.000 0.900 148 R CB 1.094 31.350 30.300 -0.074 0.000 1.152 148 R HN 0.754 nan 8.270 nan 0.000 0.513 149 I N -2.331 118.121 120.570 -0.197 0.000 2.828 149 I HA 0.695 4.865 4.170 -0.001 0.000 0.302 149 I C -0.503 175.523 176.117 -0.153 0.000 1.101 149 I CA -0.854 60.373 61.300 -0.123 0.000 1.031 149 I CB 2.714 40.675 38.000 -0.065 0.000 1.231 149 I HN 0.236 nan 8.210 nan 0.000 0.427 150 S N 3.230 118.864 115.700 -0.110 0.000 2.547 150 S HA 0.848 5.318 4.470 -0.001 0.000 0.281 150 S C -1.340 173.201 174.600 -0.098 0.000 1.118 150 S CA -0.404 57.728 58.200 -0.113 0.000 0.947 150 S CB 1.830 64.960 63.200 -0.117 0.000 1.053 150 S HN 0.605 nan 8.310 nan 0.000 0.482 151 V N 3.356 123.213 119.914 -0.094 0.000 2.711 151 V HA 0.733 4.853 4.120 -0.001 0.000 0.304 151 V C 0.537 176.580 176.094 -0.085 0.000 1.097 151 V CA -0.652 61.593 62.300 -0.093 0.000 0.906 151 V CB 1.295 33.071 31.823 -0.077 0.000 1.015 151 V HN 1.142 nan 8.190 nan 0.000 0.427 152 A N 2.978 125.742 122.820 -0.093 0.000 2.325 152 A HA 0.882 5.201 4.320 -0.001 0.000 0.260 152 A C 0.814 178.378 177.584 -0.035 0.000 1.133 152 A CA 0.584 52.578 52.037 -0.072 0.000 0.801 152 A CB -0.002 18.949 19.000 -0.083 0.000 1.092 152 A HN 2.581 nan 8.150 nan 0.000 0.504 153 G N -3.415 105.379 108.800 -0.010 0.000 2.629 153 G HA2 0.405 4.365 3.960 -0.001 0.000 0.686 153 G HA3 0.405 4.365 3.960 -0.001 0.000 0.686 153 G C 0.343 175.247 174.900 0.008 0.000 1.232 153 G CA 0.157 45.272 45.100 0.025 0.000 0.803 153 G HN 1.973 nan 8.290 nan 0.000 0.638 154 A N 0.241 123.076 122.820 0.026 0.000 2.147 154 A HA 0.444 4.763 4.320 -0.001 0.000 0.211 154 A C 1.258 178.838 177.584 -0.005 0.000 1.160 154 A CA 1.721 53.765 52.037 0.010 0.000 0.781 154 A CB -0.010 19.007 19.000 0.028 0.000 0.842 154 A HN 0.988 nan 8.150 nan 0.000 0.475 155 Q N 0.775 120.575 119.800 -0.001 0.000 2.327 155 Q HA 0.229 4.569 4.340 -0.001 0.000 0.254 155 Q C -0.368 175.596 176.000 -0.059 0.000 0.952 155 Q CA -0.392 55.395 55.803 -0.027 0.000 0.884 155 Q CB 0.513 29.246 28.738 -0.007 0.000 1.224 155 Q HN 0.368 nan 8.270 nan 0.000 0.422 156 E N 3.233 123.364 120.200 -0.114 0.000 2.415 156 E HA 0.006 4.356 4.350 -0.001 0.000 0.263 156 E C -1.092 175.438 176.600 -0.118 0.000 0.995 156 E CA 0.630 56.932 56.400 -0.164 0.000 0.915 156 E CB 0.362 29.847 29.700 -0.358 0.000 0.951 156 E HN 0.568 nan 8.360 nan 0.000 0.449 157 K N 1.070 121.425 120.400 -0.075 0.000 2.670 157 K HA 0.634 4.953 4.320 -0.001 0.000 0.289 157 K C -0.958 175.634 176.600 -0.013 0.000 1.045 157 K CA -0.961 55.303 56.287 -0.039 0.000 0.834 157 K CB 1.514 33.996 32.500 -0.031 0.000 1.531 157 K HN 0.459 nan 8.250 nan 0.000 0.376 158 T N -1.580 112.976 114.554 0.004 0.000 2.648 158 T HA 0.740 5.090 4.350 -0.001 0.000 0.304 158 T C -1.934 172.800 174.700 0.057 0.000 1.312 158 T CA -0.111 62.011 62.100 0.035 0.000 1.023 158 T CB 1.547 70.467 68.868 0.087 0.000 1.612 158 T HN 1.080 nan 8.240 nan 0.000 0.487 159 A N 1.048 123.950 122.820 0.136 0.000 2.517 159 A HA 0.823 5.143 4.320 -0.001 0.000 0.297 159 A C -1.770 175.953 177.584 0.232 0.000 1.050 159 A CA -0.539 51.586 52.037 0.147 0.000 0.694 159 A CB 1.081 20.145 19.000 0.107 0.000 1.277 159 A HN 0.766 nan 8.150 nan 0.000 0.400 160 L N 0.893 122.238 121.223 0.203 0.000 2.277 160 L HA 0.672 5.011 4.340 -0.001 0.000 0.254 160 L C -1.184 175.851 176.870 0.275 0.000 1.044 160 L CA -1.117 53.848 54.840 0.208 0.000 0.842 160 L CB 2.104 44.264 42.059 0.168 0.000 1.422 160 L HN 0.681 nan 8.230 nan 0.000 0.422 161 L N 1.560 122.907 121.223 0.207 0.000 2.287 161 L HA 0.511 4.850 4.340 -0.001 0.000 0.287 161 L C -0.449 176.466 176.870 0.076 0.000 1.022 161 L CA -0.013 54.904 54.840 0.129 0.000 0.814 161 L CB 1.225 43.290 42.059 0.009 0.000 1.217 161 L HN 0.481 nan 8.230 nan 0.000 0.420 162 R N 5.642 126.157 120.500 0.024 0.000 2.295 162 R HA 0.580 4.920 4.340 -0.001 0.000 0.324 162 R C -1.308 174.860 176.300 -0.219 0.000 0.968 162 R CA -0.588 55.320 56.100 -0.320 0.000 0.837 162 R CB 0.755 30.640 30.300 -0.692 0.000 1.133 162 R HN 0.632 nan 8.270 nan 0.000 0.450 163 I N 5.418 125.773 120.570 -0.358 0.000 2.390 163 I HA 0.303 4.472 4.170 -0.001 0.000 0.283 163 I C 1.066 176.983 176.117 -0.334 0.000 1.016 163 I CA 0.303 61.378 61.300 -0.375 0.000 1.151 163 I CB 0.472 38.105 38.000 -0.612 0.000 1.293 163 I HN 1.017 nan 8.210 nan 0.000 0.458 164 G N 7.333 115.941 108.800 -0.319 0.000 2.556 164 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.283 164 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.283 164 G C 0.406 175.128 174.900 -0.295 0.000 1.177 164 G CA 0.341 45.281 45.100 -0.267 0.000 0.978 164 G HN 0.568 nan 8.290 nan 0.000 0.554 165 N N 1.890 120.436 118.700 -0.256 0.000 2.279 165 N HA 0.317 5.056 4.740 -0.001 0.000 0.226 165 N C -0.875 174.431 175.510 -0.340 0.000 1.126 165 N CA 0.110 52.983 53.050 -0.294 0.000 0.846 165 N CB 0.447 38.828 38.487 -0.177 0.000 1.050 165 N HN 0.392 nan 8.380 nan 0.000 0.502 166 D N -0.607 119.580 120.400 -0.354 0.000 2.192 166 D HA 0.193 4.833 4.640 -0.001 0.000 0.246 166 D C -0.471 175.599 176.300 -0.383 0.000 1.042 166 D CA -0.358 53.481 54.000 -0.269 0.000 0.847 166 D CB 1.055 41.776 40.800 -0.131 0.000 1.186 166 D HN 0.056 nan 8.370 nan 0.000 0.461 167 W N 1.440 122.692 121.300 -0.081 0.000 2.376 167 W HA 0.415 5.075 4.660 -0.000 0.000 0.322 167 W C -0.084 176.387 176.519 -0.080 0.000 1.160 167 W CA -0.372 56.916 57.345 -0.095 0.000 1.218 167 W CB 1.045 30.457 29.460 -0.081 0.000 1.205 167 W HN 0.145 nan 8.180 nan 0.000 0.559 168 C N 3.360 122.762 119.300 0.169 0.000 3.090 168 C HA 0.553 5.012 4.460 -0.001 0.000 0.305 168 C C -0.254 174.747 174.990 0.018 0.000 1.292 168 C CA -1.132 57.931 59.018 0.075 0.000 1.482 168 C CB 1.095 28.810 27.740 -0.041 0.000 1.897 168 C HN 0.446 nan 8.230 nan 0.000 0.469 169 I N 4.309 124.849 120.570 -0.050 0.000 2.321 169 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 169 I C -1.986 174.079 176.117 -0.086 0.000 0.998 169 I CA -1.509 59.611 61.300 -0.301 0.000 1.227 169 I CB 1.730 39.426 38.000 -0.508 0.000 1.368 169 I HN 0.401 nan 8.210 nan 0.000 0.466 170 P HA 0.178 nan 4.420 nan 0.000 0.278 170 P C -1.127 176.235 177.300 0.103 0.000 1.238 170 P CA -0.508 62.660 63.100 0.113 0.000 0.794 170 P CB 1.209 32.976 31.700 0.111 0.000 0.955 171 K N 1.364 121.837 120.400 0.123 0.000 2.166 171 K HA 0.532 4.852 4.320 -0.001 0.000 0.245 171 K C 1.186 177.828 176.600 0.071 0.000 0.967 171 K CA -0.121 56.219 56.287 0.088 0.000 0.863 171 K CB 1.102 33.631 32.500 0.049 0.000 1.107 171 K HN 0.835 nan 8.250 nan 0.000 0.436 172 G N 1.844 110.678 108.800 0.058 0.000 2.622 172 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.307 172 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.307 172 G C 0.727 175.637 174.900 0.018 0.000 1.226 172 G CA 0.566 45.680 45.100 0.024 0.000 0.997 172 G HN 0.731 nan 8.290 nan 0.000 0.551 173 I N -0.680 119.880 120.570 -0.016 0.000 3.861 173 I HA 0.392 4.561 4.170 -0.001 0.000 0.329 173 I C 0.677 176.789 176.117 -0.009 0.000 1.321 173 I CA 0.269 61.550 61.300 -0.031 0.000 1.126 173 I CB -0.233 37.706 38.000 -0.102 0.000 1.018 173 I HN 0.228 nan 8.210 nan 0.000 0.407 174 T N 4.644 119.214 114.554 0.027 0.000 2.916 174 T HA 0.251 4.601 4.350 -0.001 0.000 0.303 174 T C -2.218 172.497 174.700 0.025 0.000 1.025 174 T CA -0.456 61.668 62.100 0.041 0.000 1.142 174 T CB 0.558 69.496 68.868 0.118 0.000 0.947 174 T HN 0.203 nan 8.240 nan 0.000 0.544 175 P HA 0.322 nan 4.420 nan 0.000 0.278 175 P C -0.081 177.201 177.300 -0.029 0.000 1.258 175 P CA -0.672 62.403 63.100 -0.041 0.000 0.811 175 P CB 0.367 32.002 31.700 -0.107 0.000 1.063 176 T N -3.556 111.000 114.554 0.003 0.000 2.902 176 T HA 0.466 4.816 4.350 -0.001 0.000 0.280 176 T C 0.872 175.580 174.700 0.013 0.000 0.992 176 T CA -0.098 62.034 62.100 0.053 0.000 1.015 176 T CB 0.394 69.324 68.868 0.103 0.000 1.044 176 T HN 0.526 nan 8.240 nan 0.000 0.520 177 T N -2.933 111.690 114.554 0.115 0.000 2.958 177 T HA 0.278 4.628 4.350 -0.001 0.000 0.256 177 T C -0.082 174.605 174.700 -0.022 0.000 0.983 177 T CA -0.054 62.087 62.100 0.070 0.000 0.924 177 T CB -0.252 68.751 68.868 0.225 0.000 1.136 177 T HN 0.754 nan 8.240 nan 0.000 0.506 178 H N -0.302 118.842 119.070 0.124 0.000 2.806 178 H HA 0.660 5.216 4.556 -0.001 0.000 0.367 178 H C -1.189 174.175 175.328 0.060 0.000 1.136 178 H CA -0.887 55.241 56.048 0.134 0.000 1.178 178 H CB 1.618 31.571 29.762 0.318 0.000 1.718 178 H HN 0.128 nan 8.280 nan 0.000 0.540 179 I N 3.421 124.051 120.570 0.101 0.000 2.336 179 I HA 0.205 4.375 4.170 -0.001 0.000 0.292 179 I C -0.480 175.670 176.117 0.055 0.000 0.991 179 I CA -0.535 60.785 61.300 0.033 0.000 1.227 179 I CB 0.813 38.782 38.000 -0.051 0.000 1.366 179 I HN 0.346 nan 8.210 nan 0.000 0.466 180 I N 6.943 127.525 120.570 0.020 0.000 2.330 180 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 180 I C -0.075 176.034 176.117 -0.013 0.000 1.001 180 I CA -0.686 60.602 61.300 -0.020 0.000 1.193 180 I CB 1.002 38.949 38.000 -0.089 0.000 1.345 180 I HN 0.473 nan 8.210 nan 0.000 0.461 181 K N 6.104 126.503 120.400 -0.001 0.000 2.185 181 K HA 0.623 4.943 4.320 -0.001 0.000 0.269 181 K C -0.775 175.812 176.600 -0.022 0.000 0.987 181 K CA -0.759 55.524 56.287 -0.007 0.000 0.865 181 K CB 2.012 34.523 32.500 0.020 0.000 1.090 181 K HN 0.279 nan 8.250 nan 0.000 0.450 182 L N 2.968 124.158 121.223 -0.055 0.000 2.332 182 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 182 L C -2.294 174.517 176.870 -0.099 0.000 1.016 182 L CA -2.841 51.960 54.840 -0.065 0.000 0.809 182 L CB 0.450 42.458 42.059 -0.085 0.000 1.280 182 L HN 0.377 nan 8.230 nan 0.000 0.447 183 P HA 0.183 nan 4.420 nan 0.000 0.271 183 P C -0.114 177.109 177.300 -0.129 0.000 1.226 183 P CA -0.133 62.931 63.100 -0.061 0.000 0.765 183 P CB 0.472 32.168 31.700 -0.007 0.000 0.835 199 S N -0.513 115.184 115.700 -0.005 0.000 2.399 199 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 199 S C 1.634 176.268 174.600 0.056 0.000 1.022 199 S CA 1.499 59.712 58.200 0.023 0.000 0.983 199 S CB 0.013 63.220 63.200 0.012 0.000 0.803 199 S HN 0.277 nan 8.310 nan 0.000 0.480 200 V N 2.501 122.437 119.914 0.037 0.000 2.255 200 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 200 V C 2.120 178.296 176.094 0.136 0.000 1.051 200 V CA 1.888 64.229 62.300 0.067 0.000 1.018 200 V CB -0.586 31.249 31.823 0.019 0.000 0.641 200 V HN 0.451 nan 8.190 nan 0.000 0.445 201 D N -0.401 120.041 120.400 0.069 0.000 2.144 201 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 201 D C 2.083 178.604 176.300 0.369 0.000 0.978 201 D CA 0.970 55.049 54.000 0.132 0.000 0.833 201 D CB -0.336 40.253 40.800 -0.351 0.000 0.961 201 D HN 0.377 nan 8.370 nan 0.000 0.470 202 N N 1.604 120.429 118.700 0.210 0.000 2.058 202 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 202 N C 1.685 177.369 175.510 0.290 0.000 1.037 202 N CA 1.196 54.381 53.050 0.225 0.000 0.848 202 N CB -0.057 38.492 38.487 0.104 0.000 1.021 202 N HN 0.257 nan 8.380 nan 0.000 0.422 203 E N -1.121 119.223 120.200 0.240 0.000 2.110 203 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 203 E C 1.955 178.729 176.600 0.290 0.000 0.988 203 E CA 0.744 57.282 56.400 0.231 0.000 0.804 203 E CB -0.279 29.530 29.700 0.182 0.000 0.745 203 E HN 0.447 nan 8.360 nan 0.000 0.458 204 Y N -0.004 120.440 120.300 0.240 0.000 2.128 204 Y HA -0.321 4.229 4.550 -0.001 0.000 0.284 204 Y C 2.024 178.062 175.900 0.231 0.000 1.154 204 Y CA 2.218 60.463 58.100 0.241 0.000 1.149 204 Y CB -0.675 37.968 38.460 0.304 0.000 0.976 204 Y HN 0.223 nan 8.280 nan 0.000 0.505 205 Y N -0.334 120.090 120.300 0.207 0.000 2.145 205 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 205 Y C 2.556 178.457 175.900 0.003 0.000 1.145 205 Y CA 1.912 60.023 58.100 0.018 0.000 1.148 205 Y CB -0.899 37.662 38.460 0.168 0.000 0.981 205 Y HN 0.239 nan 8.280 nan 0.000 0.507 206 C N 0.276 119.745 119.300 0.281 0.000 2.425 206 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 206 C C 2.767 177.841 174.990 0.140 0.000 1.280 206 C CA 1.103 60.259 59.018 0.230 0.000 1.744 206 C CB -1.448 26.443 27.740 0.251 0.000 1.989 206 C HN 0.608 nan 8.230 nan 0.000 0.491 207 L N 0.023 121.288 121.223 0.070 0.000 2.093 207 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 207 L C 2.530 179.345 176.870 -0.090 0.000 1.085 207 L CA 1.250 56.109 54.840 0.032 0.000 0.755 207 L CB -0.486 41.600 42.059 0.044 0.000 0.904 207 L HN 0.389 nan 8.230 nan 0.000 0.435 208 L N -0.893 120.178 121.223 -0.252 0.000 2.056 208 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 208 L C 2.526 179.250 176.870 -0.243 0.000 1.078 208 L CA 0.734 55.389 54.840 -0.309 0.000 0.749 208 L CB -0.389 41.377 42.059 -0.489 0.000 0.901 208 L HN 0.256 nan 8.230 nan 0.000 0.433 209 L N 0.210 121.268 121.223 -0.275 0.000 2.046 209 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 209 L C 2.623 179.478 176.870 -0.026 0.000 1.077 209 L CA 1.961 56.712 54.840 -0.149 0.000 0.747 209 L CB -0.719 41.282 42.059 -0.096 0.000 0.896 209 L HN 0.143 nan 8.230 nan 0.000 0.432 210 A N -0.486 122.313 122.820 -0.036 0.000 1.883 210 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 210 A C 2.477 179.969 177.584 -0.153 0.000 1.186 210 A CA 2.112 53.980 52.037 -0.282 0.000 0.624 210 A CB -0.657 18.218 19.000 -0.207 0.000 0.822 210 A HN 0.515 nan 8.150 nan 0.000 0.444 211 K N -0.539 119.811 120.400 -0.083 0.000 2.057 211 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 211 K C 2.017 178.585 176.600 -0.052 0.000 1.049 211 K CA 1.713 57.968 56.287 -0.053 0.000 0.931 211 K CB -0.135 32.338 32.500 -0.046 0.000 0.714 211 K HN 0.369 nan 8.250 nan 0.000 0.440 212 E N 0.960 121.120 120.200 -0.065 0.000 2.160 212 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 212 E C 1.482 178.067 176.600 -0.026 0.000 0.991 212 E CA 1.212 57.582 56.400 -0.050 0.000 0.810 212 E CB -0.107 29.553 29.700 -0.067 0.000 0.742 212 E HN 0.396 nan 8.360 nan 0.000 0.466 213 L N -1.066 120.146 121.223 -0.018 0.000 2.612 213 L HA 0.241 4.581 4.340 -0.001 0.000 0.230 213 L C 1.283 178.133 176.870 -0.033 0.000 1.140 213 L CA 0.346 55.191 54.840 0.009 0.000 0.896 213 L CB -0.066 42.064 42.059 0.117 0.000 1.065 213 L HN 0.413 nan 8.230 nan 0.000 0.447 214 G N 0.235 109.016 108.800 -0.032 0.000 2.136 214 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.242 214 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.242 214 G C 0.169 175.071 174.900 0.004 0.000 0.989 214 G CA -0.214 44.874 45.100 -0.019 0.000 0.682 214 G HN 0.228 nan 8.290 nan 0.000 0.522 215 L N 0.060 121.277 121.223 -0.009 0.000 2.375 215 L HA 0.328 4.667 4.340 -0.001 0.000 0.271 215 L C 0.974 177.890 176.870 0.077 0.000 1.107 215 L CA -0.656 54.218 54.840 0.057 0.000 0.806 215 L CB 1.037 43.085 42.059 -0.018 0.000 1.146 215 L HN 0.257 nan 8.230 nan 0.000 0.447 216 N N 2.124 120.902 118.700 0.130 0.000 2.415 216 N HA 0.339 5.079 4.740 -0.001 0.000 0.250 216 N C -1.049 174.476 175.510 0.026 0.000 1.127 216 N CA -0.381 52.686 53.050 0.028 0.000 0.945 216 N CB 0.535 38.978 38.487 -0.073 0.000 1.196 216 N HN 0.424 nan 8.380 nan 0.000 0.499 217 V N 1.557 121.504 119.914 0.055 0.000 3.114 217 V HA 0.694 4.814 4.120 -0.001 0.000 0.308 217 V C -2.571 173.606 176.094 0.139 0.000 1.168 217 V CA -1.888 60.480 62.300 0.113 0.000 1.015 217 V CB 1.582 33.487 31.823 0.136 0.000 1.050 217 V HN 0.406 nan 8.190 nan 0.000 0.433 218 P HA 0.376 nan 4.420 nan 0.000 0.276 218 P C -1.095 176.294 177.300 0.147 0.000 1.244 218 P CA -0.026 63.208 63.100 0.223 0.000 0.801 218 P CB 0.748 32.619 31.700 0.285 0.000 1.006 219 D N -0.264 120.212 120.400 0.127 0.000 2.313 219 D HA 0.519 5.159 4.640 -0.001 0.000 0.247 219 D C -0.088 176.308 176.300 0.160 0.000 1.094 219 D CA 0.264 54.334 54.000 0.117 0.000 0.925 219 D CB 1.289 42.155 40.800 0.110 0.000 1.188 219 D HN 0.479 nan 8.370 nan 0.000 0.430 220 A N 1.222 124.158 122.820 0.192 0.000 2.587 220 A HA 0.653 4.973 4.320 -0.001 0.000 0.293 220 A C -1.085 176.725 177.584 0.377 0.000 1.087 220 A CA -0.760 51.443 52.037 0.275 0.000 0.692 220 A CB 1.833 20.997 19.000 0.274 0.000 1.291 220 A HN 0.591 nan 8.150 nan 0.000 0.407 221 E N 0.954 121.372 120.200 0.363 0.000 2.383 221 E HA 0.582 4.932 4.350 -0.001 0.000 0.275 221 E C -1.437 175.250 176.600 0.145 0.000 0.918 221 E CA -0.883 55.703 56.400 0.311 0.000 0.764 221 E CB 1.372 31.223 29.700 0.251 0.000 1.252 221 E HN 0.353 nan 8.360 nan 0.000 0.449 222 I N 3.513 124.044 120.570 -0.065 0.000 2.352 222 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 222 I C 0.581 176.682 176.117 -0.027 0.000 1.036 222 I CA -0.523 60.710 61.300 -0.111 0.000 1.336 222 I CB -0.042 37.799 38.000 -0.264 0.000 1.407 222 I HN 0.573 nan 8.210 nan 0.000 0.497 223 I N 4.130 124.688 120.570 -0.020 0.000 2.577 223 I HA 0.572 4.742 4.170 -0.001 0.000 0.305 223 I C -0.310 175.783 176.117 -0.040 0.000 0.986 223 I CA -0.901 60.391 61.300 -0.013 0.000 1.189 223 I CB 1.460 39.400 38.000 -0.100 0.000 1.355 223 I HN 0.413 nan 8.210 nan 0.000 0.476 224 K N 3.669 124.060 120.400 -0.015 0.000 2.324 224 K HA 0.791 5.110 4.320 -0.001 0.000 0.253 224 K C -1.115 175.473 176.600 -0.020 0.000 0.932 224 K CA -0.838 55.438 56.287 -0.019 0.000 0.799 224 K CB 2.306 34.806 32.500 -0.001 0.000 1.154 224 K HN 0.840 nan 8.250 nan 0.000 0.425 225 A N 2.449 125.251 122.820 -0.030 0.000 2.768 225 A HA 0.634 4.953 4.320 -0.001 0.000 0.299 225 A C 0.286 177.857 177.584 -0.021 0.000 1.171 225 A CA 0.044 52.065 52.037 -0.027 0.000 0.759 225 A CB 0.277 19.245 19.000 -0.053 0.000 1.267 225 A HN 0.883 nan 8.150 nan 0.000 0.421 226 G N 2.113 110.906 108.800 -0.012 0.000 2.531 226 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.274 226 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.274 226 G C 0.433 175.325 174.900 -0.013 0.000 1.159 226 G CA 0.333 45.426 45.100 -0.012 0.000 0.969 226 G HN 0.811 nan 8.290 nan 0.000 0.554 227 N N 0.795 119.486 118.700 -0.016 0.000 2.295 227 N HA 0.280 5.019 4.740 -0.001 0.000 0.221 227 N C 0.107 175.609 175.510 -0.014 0.000 1.129 227 N CA 0.523 53.564 53.050 -0.015 0.000 0.836 227 N CB 0.823 39.301 38.487 -0.014 0.000 1.040 227 N HN 0.402 nan 8.380 nan 0.000 0.494 228 V N 1.211 121.116 119.914 -0.016 0.000 2.427 228 V HA 0.375 4.495 4.120 -0.001 0.000 0.286 228 V C 0.438 176.519 176.094 -0.021 0.000 1.034 228 V CA -0.651 61.642 62.300 -0.011 0.000 0.893 228 V CB 2.039 33.856 31.823 -0.011 0.000 0.982 228 V HN -0.012 nan 8.190 nan 0.000 0.452 229 R N 2.990 123.478 120.500 -0.018 0.000 2.388 229 R HA 0.764 5.104 4.340 -0.001 0.000 0.314 229 R C -0.549 175.734 176.300 -0.029 0.000 0.959 229 R CA -0.252 55.828 56.100 -0.033 0.000 0.851 229 R CB 2.040 32.314 30.300 -0.043 0.000 1.168 229 R HN 0.847 nan 8.270 nan 0.000 0.472 230 A N 2.872 125.666 122.820 -0.043 0.000 2.387 230 A HA 0.668 4.988 4.320 -0.001 0.000 0.303 230 A C -1.447 176.122 177.584 -0.025 0.000 1.145 230 A CA -0.698 51.317 52.037 -0.037 0.000 0.801 230 A CB 1.438 20.399 19.000 -0.065 0.000 1.342 230 A HN 0.521 nan 8.150 nan 0.000 0.440 231 L N 0.965 122.193 121.223 0.008 0.000 2.298 231 L HA 0.709 5.049 4.340 -0.001 0.000 0.284 231 L C 0.139 177.050 176.870 0.068 0.000 1.013 231 L CA -0.082 54.798 54.840 0.068 0.000 0.824 231 L CB 1.104 43.235 42.059 0.120 0.000 1.221 231 L HN 0.805 nan 8.230 nan 0.000 0.418 232 A N 5.717 128.600 122.820 0.106 0.000 2.260 232 A HA 0.654 4.974 4.320 -0.001 0.000 0.312 232 A C -0.812 176.950 177.584 0.297 0.000 1.321 232 A CA -0.494 51.641 52.037 0.165 0.000 0.928 232 A CB 0.367 19.468 19.000 0.169 0.000 1.158 232 A HN 0.490 nan 8.150 nan 0.000 0.542 233 V N 3.601 123.657 119.914 0.236 0.000 2.370 233 V HA 0.180 4.300 4.120 -0.001 0.000 0.279 233 V C 0.343 176.482 176.094 0.075 0.000 1.029 233 V CA -0.612 61.791 62.300 0.172 0.000 0.870 233 V CB 1.161 33.041 31.823 0.094 0.000 0.984 233 V HN 0.949 nan 8.190 nan 0.000 0.451 234 E N 4.282 124.489 120.200 0.011 0.000 2.376 234 E HA 0.161 4.511 4.350 -0.001 0.000 0.266 234 E C -0.163 176.308 176.600 -0.215 0.000 1.009 234 E CA -0.144 56.096 56.400 -0.266 0.000 0.902 234 E CB 0.780 30.419 29.700 -0.101 0.000 0.972 234 E HN 0.488 nan 8.360 nan 0.000 0.439 235 R N 2.569 122.888 120.500 -0.300 0.000 2.340 235 R HA 0.088 4.428 4.340 -0.001 0.000 0.300 235 R C 0.421 176.612 176.300 -0.182 0.000 1.069 235 R CA -0.214 55.688 56.100 -0.330 0.000 0.984 235 R CB 0.277 30.416 30.300 -0.268 0.000 1.003 235 R HN 0.569 nan 8.270 nan 0.000 0.459 236 F N -0.013 119.929 119.950 -0.014 0.000 2.765 236 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 236 F C 0.680 176.582 175.800 0.170 0.000 1.111 236 F CA -0.750 57.298 58.000 0.080 0.000 1.359 236 F CB -0.041 39.046 39.000 0.144 0.000 1.097 236 F HN 0.381 nan 8.300 nan 0.000 0.577 237 D N -0.220 120.261 120.400 0.135 0.000 2.427 237 D HA 0.116 4.755 4.640 -0.001 0.000 0.224 237 D C 0.266 176.590 176.300 0.039 0.000 1.157 237 D CA 0.002 54.110 54.000 0.181 0.000 0.828 237 D CB 0.011 40.841 40.800 0.050 0.000 0.974 237 D HN 0.114 nan 8.370 nan 0.000 0.498 238 R N 0.368 120.866 120.500 -0.004 0.000 2.673 238 R HA 0.650 4.989 4.340 -0.001 0.000 0.281 238 R C -0.941 175.312 176.300 -0.078 0.000 0.991 238 R CA -0.726 55.321 56.100 -0.088 0.000 0.896 238 R CB 2.473 32.680 30.300 -0.155 0.000 1.201 238 R HN 0.065 nan 8.270 nan 0.000 0.457 239 R N 1.367 121.790 120.500 -0.128 0.000 2.515 239 R HA 0.316 4.656 4.340 -0.001 0.000 0.278 239 R C -1.457 174.796 176.300 -0.079 0.000 1.107 239 R CA -0.487 55.577 56.100 -0.061 0.000 0.945 239 R CB 1.243 31.524 30.300 -0.032 0.000 1.219 239 R HN 0.545 nan 8.270 nan 0.000 0.434 240 W N 3.675 124.962 121.300 -0.022 0.000 2.237 240 W HA 0.223 4.883 4.660 -0.000 0.000 0.335 240 W C 0.699 177.207 176.519 -0.019 0.000 1.230 240 W CA -0.092 57.241 57.345 -0.020 0.000 1.253 240 W CB 0.592 30.035 29.460 -0.028 0.000 1.129 240 W HN 0.591 nan 8.180 nan 0.000 0.590 241 N N 1.034 119.902 118.700 0.280 0.000 2.317 241 N HA 0.193 4.933 4.740 -0.001 0.000 0.245 241 N C 0.815 176.404 175.510 0.131 0.000 1.294 241 N CA 0.234 53.375 53.050 0.151 0.000 0.924 241 N CB -0.134 38.424 38.487 0.118 0.000 1.186 241 N HN 0.512 nan 8.380 nan 0.000 0.495 242 A N 0.041 122.902 122.820 0.069 0.000 1.917 242 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 242 A C 1.763 179.356 177.584 0.015 0.000 1.182 242 A CA 1.609 53.667 52.037 0.035 0.000 0.633 242 A CB -0.853 18.157 19.000 0.017 0.000 0.819 242 A HN 0.839 nan 8.150 nan 0.000 0.448 243 E N -1.951 118.264 120.200 0.024 0.000 2.511 243 E HA 0.012 4.362 4.350 -0.001 0.000 0.196 243 E C -0.053 176.526 176.600 -0.035 0.000 1.066 243 E CA -0.152 56.246 56.400 -0.002 0.000 0.871 243 E CB 0.142 29.851 29.700 0.015 0.000 0.863 243 E HN 0.286 nan 8.360 nan 0.000 0.520 244 R N -0.448 120.045 120.500 -0.012 0.000 3.531 244 R HA -0.149 4.191 4.340 -0.001 0.000 0.280 244 R C 0.870 177.123 176.300 -0.079 0.000 1.130 244 R CA 1.231 57.235 56.100 -0.160 0.000 0.757 244 R CB -2.964 27.063 30.300 -0.455 0.000 1.218 244 R HN 0.417 nan 8.270 nan 0.000 0.454 245 T N -5.834 108.823 114.554 0.173 0.000 2.969 245 T HA 0.433 4.783 4.350 -0.001 0.000 0.250 245 T C 0.609 175.524 174.700 0.359 0.000 1.021 245 T CA 0.400 62.626 62.100 0.211 0.000 1.003 245 T CB 0.691 69.632 68.868 0.122 0.000 1.040 245 T HN -0.029 nan 8.240 nan 0.000 0.492 246 V N 2.085 122.236 119.914 0.394 0.000 2.638 246 V HA 0.653 4.773 4.120 -0.001 0.000 0.306 246 V C -1.295 174.854 176.094 0.092 0.000 1.052 246 V CA -1.157 61.282 62.300 0.231 0.000 0.885 246 V CB 2.077 33.974 31.823 0.123 0.000 0.999 246 V HN 0.380 nan 8.190 nan 0.000 0.424 247 L N 5.978 127.026 121.223 -0.292 0.000 2.287 247 L HA 0.650 4.990 4.340 -0.001 0.000 0.287 247 L C -0.765 175.901 176.870 -0.339 0.000 1.022 247 L CA 0.238 54.652 54.840 -0.710 0.000 0.814 247 L CB 0.928 42.220 42.059 -1.279 0.000 1.217 247 L HN 0.546 nan 8.230 nan 0.000 0.420 248 L N 4.836 125.913 121.223 -0.245 0.000 2.334 248 L HA 0.622 4.962 4.340 -0.001 0.000 0.270 248 L C 0.116 176.918 176.870 -0.113 0.000 1.018 248 L CA -0.965 53.801 54.840 -0.123 0.000 0.811 248 L CB 1.730 43.756 42.059 -0.055 0.000 1.271 248 L HN 0.585 nan 8.230 nan 0.000 0.443 249 R N 1.566 122.036 120.500 -0.050 0.000 2.540 249 R HA 0.665 5.005 4.340 -0.001 0.000 0.287 249 R C -1.190 175.122 176.300 0.019 0.000 0.980 249 R CA -0.766 55.320 56.100 -0.023 0.000 0.966 249 R CB 1.526 31.825 30.300 -0.002 0.000 1.106 249 R HN 0.430 nan 8.270 nan 0.000 0.480 250 L N 3.382 124.634 121.223 0.049 0.000 2.313 250 L HA 0.423 4.762 4.340 -0.001 0.000 0.283 250 L C -2.262 174.709 176.870 0.169 0.000 1.013 250 L CA -2.533 52.361 54.840 0.090 0.000 0.816 250 L CB 1.883 43.986 42.059 0.073 0.000 1.236 250 L HN 0.256 nan 8.230 nan 0.000 0.419 251 P HA 0.027 nan 4.420 nan 0.000 0.264 251 P C -1.072 176.379 177.300 0.253 0.000 1.193 251 P CA 0.263 63.475 63.100 0.186 0.000 0.763 251 P CB 0.540 32.352 31.700 0.187 0.000 0.810 252 Q N 1.947 121.856 119.800 0.182 0.000 2.426 252 Q HA 0.394 4.733 4.340 -0.001 0.000 0.278 252 Q C -1.726 174.316 176.000 0.070 0.000 1.007 252 Q CA -0.708 55.175 55.803 0.134 0.000 0.850 252 Q CB 2.024 30.829 28.738 0.111 0.000 1.427 252 Q HN 0.550 nan 8.270 nan 0.000 0.391 253 E N 1.083 121.301 120.200 0.030 0.000 2.390 253 E HA 0.449 4.798 4.350 -0.001 0.000 0.277 253 E C -1.469 175.113 176.600 -0.029 0.000 0.939 253 E CA -0.838 55.569 56.400 0.012 0.000 0.769 253 E CB 1.618 31.376 29.700 0.097 0.000 1.251 253 E HN 0.616 nan 8.360 nan 0.000 0.450 257 Q N 0.531 120.292 119.800 -0.065 0.000 2.050 257 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 257 Q C 1.965 177.920 176.000 -0.076 0.000 0.980 257 Q CA 2.185 57.980 55.803 -0.013 0.000 0.840 257 Q CB -0.278 28.468 28.738 0.014 0.000 0.898 257 Q HN 0.679 nan 8.270 nan 0.000 0.424 258 T N -0.228 114.154 114.554 -0.286 0.000 2.833 258 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 258 T C 0.867 175.258 174.700 -0.515 0.000 1.054 258 T CA 0.998 62.793 62.100 -0.509 0.000 1.135 258 T CB -0.117 68.207 68.868 -0.907 0.000 0.869 258 T HN 0.233 nan 8.240 nan 0.000 0.466 259 F N 0.052 119.883 119.950 -0.199 0.000 2.693 259 F HA 0.332 4.859 4.527 -0.001 0.000 0.303 259 F C 1.768 177.529 175.800 -0.065 0.000 1.097 259 F CA -0.184 57.725 58.000 -0.151 0.000 1.330 259 F CB 0.263 39.169 39.000 -0.156 0.000 1.067 259 F HN 0.253 nan 8.300 nan 0.000 0.565 260 G N 1.585 110.438 108.800 0.089 0.000 2.179 260 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 260 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 260 G C -0.038 174.922 174.900 0.099 0.000 1.010 260 G CA -0.062 45.092 45.100 0.090 0.000 0.736 260 G HN 0.304 nan 8.290 nan 0.000 0.513 261 L N -0.078 121.205 121.223 0.099 0.000 2.352 261 L HA 0.581 4.920 4.340 -0.001 0.000 0.269 261 L C -1.930 174.982 176.870 0.069 0.000 1.034 261 L CA -2.629 52.263 54.840 0.086 0.000 0.806 261 L CB 1.452 43.567 42.059 0.092 0.000 1.244 261 L HN -0.135 nan 8.230 nan 0.000 0.447 262 P HA 0.095 nan 4.420 nan 0.000 0.277 262 P C 0.270 177.589 177.300 0.031 0.000 1.240 262 P CA -0.532 62.608 63.100 0.067 0.000 0.798 262 P CB 0.897 32.648 31.700 0.085 0.000 0.979 263 S N 0.042 115.745 115.700 0.006 0.000 2.442 263 S HA -0.160 4.309 4.470 -0.001 0.000 0.236 263 S C 1.719 176.309 174.600 -0.017 0.000 1.007 263 S CA 1.406 59.591 58.200 -0.026 0.000 0.965 263 S CB -1.544 61.628 63.200 -0.046 0.000 0.773 263 S HN 0.531 nan 8.310 nan 0.000 0.504 264 S N 1.735 117.445 115.700 0.015 0.000 2.442 264 S HA -0.048 4.422 4.470 -0.001 0.000 0.236 264 S C 1.445 176.068 174.600 0.039 0.000 1.007 264 S CA 0.735 58.951 58.200 0.026 0.000 0.965 264 S CB -0.887 62.334 63.200 0.035 0.000 0.773 264 S HN 1.087 nan 8.310 nan 0.000 0.504 265 V N -0.339 119.598 119.914 0.037 0.000 3.043 265 V HA 0.394 4.513 4.120 -0.001 0.000 0.357 265 V C 1.562 177.686 176.094 0.050 0.000 1.372 265 V CA -0.236 62.096 62.300 0.054 0.000 1.214 265 V CB -0.629 31.222 31.823 0.047 0.000 1.224 265 V HN 0.536 nan 8.190 nan 0.000 0.507 266 K N -0.181 120.216 120.400 -0.004 0.000 2.103 266 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 266 K C 0.287 176.845 176.600 -0.070 0.000 1.048 266 K CA 0.971 57.209 56.287 -0.082 0.000 0.930 266 K CB -0.520 31.782 32.500 -0.329 0.000 0.716 266 K HN 0.534 nan 8.250 nan 0.000 0.444 267 Y N 2.146 122.468 120.300 0.035 0.000 2.309 267 Y HA 0.010 4.560 4.550 -0.001 0.000 0.327 267 Y C 1.711 177.654 175.900 0.072 0.000 1.172 267 Y CA -0.246 57.907 58.100 0.088 0.000 1.280 267 Y CB 1.332 39.825 38.460 0.055 0.000 1.234 267 Y HN 0.129 nan 8.280 nan 0.000 0.512 268 E N 0.887 121.229 120.200 0.236 0.000 2.118 268 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 268 E C 1.894 178.564 176.600 0.118 0.000 0.992 268 E CA 1.611 58.096 56.400 0.143 0.000 0.804 268 E CB 0.107 29.880 29.700 0.122 0.000 0.741 268 E HN 0.787 nan 8.360 nan 0.000 0.458 269 S N -0.003 115.782 115.700 0.142 0.000 2.474 269 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 269 S C 1.071 175.709 174.600 0.064 0.000 0.997 269 S CA 1.088 59.334 58.200 0.077 0.000 0.949 269 S CB 0.105 63.331 63.200 0.044 0.000 0.766 269 S HN 0.210 nan 8.310 nan 0.000 0.517 270 D N 0.811 121.269 120.400 0.098 0.000 2.368 270 D HA 0.314 4.954 4.640 -0.001 0.000 0.218 270 D C 1.270 177.603 176.300 0.056 0.000 1.112 270 D CA 0.639 54.681 54.000 0.071 0.000 0.834 270 D CB 0.443 41.298 40.800 0.093 0.000 0.953 270 D HN 0.594 nan 8.370 nan 0.000 0.505 271 G N 0.479 109.311 108.800 0.052 0.000 2.163 271 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.213 271 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.213 271 G C 0.762 175.675 174.900 0.023 0.000 0.991 271 G CA -0.195 44.922 45.100 0.027 0.000 0.653 271 G HN 0.545 nan 8.290 nan 0.000 0.518 272 G N 0.279 109.110 108.800 0.052 0.000 2.616 272 G HA2 0.639 4.598 3.960 -0.001 0.000 0.268 272 G HA3 0.639 4.598 3.960 -0.001 0.000 0.268 272 G C -1.664 173.251 174.900 0.024 0.000 1.213 272 G CA -0.449 44.681 45.100 0.051 0.000 0.926 272 G HN 0.272 nan 8.290 nan 0.000 0.523 273 P HA 0.229 nan 4.420 nan 0.000 0.271 273 P C 0.290 177.622 177.300 0.053 0.000 1.216 273 P CA 0.057 63.136 63.100 -0.035 0.000 0.776 273 P CB 1.468 33.145 31.700 -0.039 0.000 0.881 274 G N 1.623 110.439 108.800 0.027 0.000 2.671 274 G HA2 0.350 4.310 3.960 -0.001 0.000 0.275 274 G HA3 0.350 4.310 3.960 -0.001 0.000 0.275 274 G C 1.104 176.062 174.900 0.097 0.000 1.368 274 G CA -0.900 44.245 45.100 0.075 0.000 1.044 274 G HN 0.370 nan 8.290 nan 0.000 0.543 275 I N 0.570 121.222 120.570 0.136 0.000 2.208 275 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 275 I C 3.160 179.342 176.117 0.109 0.000 1.097 275 I CA 1.626 63.057 61.300 0.218 0.000 1.363 275 I CB -0.198 37.914 38.000 0.186 0.000 1.051 275 I HN 0.482 nan 8.210 nan 0.000 0.413 276 A N 0.709 123.566 122.820 0.061 0.000 1.877 276 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 276 A C 2.437 180.029 177.584 0.012 0.000 1.186 276 A CA 1.973 54.031 52.037 0.036 0.000 0.620 276 A CB -0.666 18.347 19.000 0.021 0.000 0.822 276 A HN 0.373 nan 8.150 nan 0.000 0.443 277 R N -0.542 119.944 120.500 -0.023 0.000 2.092 277 R HA 0.023 4.363 4.340 -0.001 0.000 0.231 277 R C 0.660 176.983 176.300 0.039 0.000 1.119 277 R CA 0.690 56.746 56.100 -0.073 0.000 0.970 277 R CB -0.369 29.778 30.300 -0.256 0.000 0.864 277 R HN 0.525 nan 8.270 nan 0.000 0.440 281 F N 2.239 122.248 119.950 0.099 0.000 2.134 281 F HA 0.243 4.770 4.527 -0.000 0.000 0.299 281 F C 0.777 176.683 175.800 0.176 0.000 1.097 281 F CA 1.216 59.316 58.000 0.165 0.000 1.264 281 F CB -0.251 38.889 39.000 0.232 0.000 1.001 281 F HN 0.200 nan 8.300 nan 0.000 0.479 285 S N 0.949 116.266 115.700 -0.638 0.000 2.572 285 S HA 0.390 4.859 4.470 -0.001 0.000 0.279 285 S C 2.043 176.361 174.600 -0.470 0.000 1.341 285 S CA 0.848 58.576 58.200 -0.786 0.000 1.043 285 S CB 1.144 64.123 63.200 -0.368 0.000 0.887 285 S HN 0.937 nan 8.310 nan 0.000 0.516 286 S N 2.025 117.476 115.700 -0.415 0.000 2.507 286 S HA 0.035 4.504 4.470 -0.001 0.000 0.235 286 S C 0.631 175.145 174.600 -0.144 0.000 0.988 286 S CA 0.743 58.806 58.200 -0.228 0.000 0.944 286 S CB -0.218 62.881 63.200 -0.169 0.000 0.762 286 S HN 0.716 nan 8.310 nan 0.000 0.526 287 E N 0.219 120.337 120.200 -0.136 0.000 3.646 287 E HA 0.662 5.012 4.350 -0.001 0.000 0.211 287 E C 0.973 177.540 176.600 -0.055 0.000 1.034 287 E CA 0.130 56.487 56.400 -0.071 0.000 1.341 287 E CB 0.165 29.841 29.700 -0.040 0.000 1.202 287 E HN 0.347 nan 8.360 nan 0.000 0.447 288 A N 1.145 123.918 122.820 -0.079 0.000 1.873 288 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 288 A C 1.673 179.279 177.584 0.036 0.000 1.193 288 A CA 1.277 53.286 52.037 -0.046 0.000 0.629 288 A CB -0.361 18.604 19.000 -0.059 0.000 0.826 288 A HN 0.402 nan 8.150 nan 0.000 0.447 289 L N -0.288 120.964 121.223 0.048 0.000 2.046 289 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 289 L C 2.423 179.390 176.870 0.163 0.000 1.077 289 L CA 2.306 57.213 54.840 0.112 0.000 0.747 289 L CB -1.415 40.684 42.059 0.067 0.000 0.896 289 L HN 0.568 nan 8.230 nan 0.000 0.432 290 K N 0.023 120.480 120.400 0.096 0.000 2.025 290 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 290 K C 1.671 178.386 176.600 0.191 0.000 1.049 290 K CA 1.444 57.797 56.287 0.110 0.000 0.933 290 K CB 0.132 32.655 32.500 0.038 0.000 0.714 290 K HN 0.165 nan 8.250 nan 0.000 0.438 291 D N 0.461 120.940 120.400 0.132 0.000 2.117 291 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 291 D C 2.057 178.487 176.300 0.216 0.000 0.987 291 D CA 1.079 55.166 54.000 0.146 0.000 0.829 291 D CB -0.030 40.803 40.800 0.056 0.000 0.961 291 D HN 0.209 nan 8.370 nan 0.000 0.460 292 R N -0.674 119.942 120.500 0.193 0.000 2.081 292 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 292 R C 2.303 178.707 176.300 0.172 0.000 1.131 292 R CA 0.927 57.132 56.100 0.174 0.000 0.960 292 R CB -0.428 29.997 30.300 0.209 0.000 0.856 292 R HN 0.297 nan 8.270 nan 0.000 0.436 293 Y N 1.919 122.371 120.300 0.254 0.000 2.145 293 Y HA -0.252 4.297 4.550 -0.000 0.000 0.286 293 Y C 1.723 177.738 175.900 0.192 0.000 1.145 293 Y CA 1.768 60.062 58.100 0.323 0.000 1.148 293 Y CB -0.046 38.620 38.460 0.343 0.000 0.981 293 Y HN 0.017 nan 8.280 nan 0.000 0.507 294 D N 0.112 120.808 120.400 0.492 0.000 2.144 294 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 294 D C 0.754 177.313 176.300 0.432 0.000 0.984 294 D CA 0.893 55.172 54.000 0.465 0.000 0.834 294 D CB -0.691 40.389 40.800 0.467 0.000 0.955 294 D HN 0.228 nan 8.370 nan 0.000 0.465 298 F N 3.161 122.965 119.950 -0.243 0.000 2.269 298 F HA -0.066 4.460 4.527 -0.001 0.000 0.301 298 F C 2.026 177.682 175.800 -0.240 0.000 1.082 298 F CA 1.529 59.306 58.000 -0.371 0.000 1.360 298 F CB 0.294 38.657 39.000 -1.061 0.000 1.041 298 F HN 0.132 nan 8.300 nan 0.000 0.512 299 Q N -0.114 119.515 119.800 -0.285 0.000 2.079 299 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 299 Q C 2.598 178.545 176.000 -0.088 0.000 0.974 299 Q CA 1.577 57.261 55.803 -0.197 0.000 0.840 299 Q CB -1.136 27.550 28.738 -0.087 0.000 0.898 299 Q HN 0.357 nan 8.270 nan 0.000 0.430 300 V N 0.886 120.647 119.914 -0.255 0.000 2.427 300 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 300 V C 2.040 177.947 176.094 -0.311 0.000 1.051 300 V CA 1.599 63.632 62.300 -0.445 0.000 1.048 300 V CB -0.734 30.754 31.823 -0.559 0.000 0.666 300 V HN 0.185 nan 8.190 nan 0.000 0.456 301 F N 1.145 120.755 119.950 -0.566 0.000 2.102 301 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 301 F C 2.521 177.988 175.800 -0.554 0.000 1.105 301 F CA 1.951 59.547 58.000 -0.673 0.000 1.239 301 F CB -0.392 38.320 39.000 -0.480 0.000 0.991 301 F HN 0.141 nan 8.300 nan 0.000 0.474 302 Q N -1.131 118.275 119.800 -0.656 0.000 2.135 302 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 302 Q C 2.049 177.812 176.000 -0.394 0.000 0.981 302 Q CA 1.964 57.388 55.803 -0.632 0.000 0.856 302 Q CB -0.765 27.683 28.738 -0.484 0.000 0.902 302 Q HN 0.709 nan 8.270 nan 0.000 0.425 303 W N 1.342 122.437 121.300 -0.342 0.000 2.355 303 W HA -0.169 4.491 4.660 -0.001 0.000 0.309 303 W C 1.462 177.846 176.519 -0.225 0.000 1.206 303 W CA 1.189 58.423 57.345 -0.184 0.000 1.284 303 W CB -0.424 29.076 29.460 0.067 0.000 1.145 303 W HN 0.010 nan 8.180 nan 0.000 0.502 304 L N 1.038 121.863 121.223 -0.662 0.000 2.042 304 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 304 L C 2.382 178.943 176.870 -0.516 0.000 1.076 304 L CA 1.864 56.209 54.840 -0.825 0.000 0.749 304 L CB -0.878 40.773 42.059 -0.681 0.000 0.893 304 L HN 0.206 nan 8.230 nan 0.000 0.432 305 I N -3.265 116.919 120.570 -0.644 0.000 3.812 305 I HA 0.343 4.512 4.170 -0.001 0.000 0.320 305 I C 1.139 176.678 176.117 -0.964 0.000 1.276 305 I CA 0.332 61.312 61.300 -0.533 0.000 1.164 305 I CB -0.393 37.203 38.000 -0.674 0.000 1.009 305 I HN 0.184 nan 8.210 nan 0.000 0.431 306 G N 1.914 110.135 108.800 -0.964 0.000 2.273 306 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.280 306 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.280 306 G C 0.291 174.760 174.900 -0.719 0.000 1.047 306 G CA 0.096 44.510 45.100 -1.145 0.000 0.869 306 G HN 0.962 nan 8.290 nan 0.000 0.502 307 A N 0.349 122.865 122.820 -0.506 0.000 2.310 307 A HA 0.710 5.030 4.320 -0.001 0.000 0.300 307 A C 1.406 178.870 177.584 -0.200 0.000 1.269 307 A CA 0.912 52.750 52.037 -0.333 0.000 0.909 307 A CB 0.286 19.087 19.000 -0.333 0.000 1.144 307 A HN 1.431 nan 8.150 nan 0.000 0.540 308 T N -0.333 114.143 114.554 -0.131 0.000 3.069 308 T HA 0.120 4.469 4.350 -0.001 0.000 0.252 308 T C 0.629 175.383 174.700 0.090 0.000 1.053 308 T CA 0.418 62.503 62.100 -0.026 0.000 0.964 308 T CB -0.095 68.757 68.868 -0.026 0.000 1.005 308 T HN 0.647 nan 8.240 nan 0.000 0.532 309 Q N 1.031 120.860 119.800 0.047 0.000 2.206 309 Q HA 0.354 4.694 4.340 -0.001 0.000 0.265 309 Q C 0.833 176.722 176.000 -0.185 0.000 0.866 309 Q CA -0.589 55.271 55.803 0.095 0.000 1.073 309 Q CB 0.669 29.469 28.738 0.103 0.000 1.165 309 Q HN 0.535 nan 8.270 nan 0.000 0.465 310 G N 1.228 109.973 108.800 -0.092 0.000 3.401 310 G HA2 0.078 4.038 3.960 -0.001 0.000 0.251 310 G HA3 0.078 4.038 3.960 -0.001 0.000 0.251 310 G C 0.005 174.904 174.900 -0.002 0.000 0.960 310 G CA -0.282 44.756 45.100 -0.104 0.000 1.900 310 G HN 0.385 nan 8.290 nan 0.000 0.645 311 H N -1.589 117.415 119.070 -0.110 0.000 2.408 311 H HA 0.638 5.194 4.556 -0.000 0.000 0.345 311 H C 1.681 177.035 175.328 0.044 0.000 1.547 311 H CA -0.342 55.579 56.048 -0.211 0.000 1.447 311 H CB 0.528 29.776 29.762 -0.858 0.000 1.686 311 H HN 0.000 nan 8.280 nan 0.000 0.625 312 A N 0.080 123.081 122.820 0.302 0.000 1.978 312 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 312 A C 1.854 179.622 177.584 0.306 0.000 1.170 312 A CA 1.751 53.982 52.037 0.323 0.000 0.636 312 A CB -0.801 18.327 19.000 0.214 0.000 0.810 312 A HN 0.726 nan 8.150 nan 0.000 0.448 313 K N -0.352 120.277 120.400 0.382 0.000 2.487 313 K HA 0.041 4.361 4.320 -0.001 0.000 0.192 313 K C 0.383 177.098 176.600 0.192 0.000 1.027 313 K CA 0.256 56.699 56.287 0.258 0.000 1.054 313 K CB 0.044 32.667 32.500 0.206 0.000 0.824 313 K HN 0.290 nan 8.250 nan 0.000 0.510 314 N N 0.148 118.778 118.700 -0.116 0.000 2.314 314 N HA 0.086 4.826 4.740 -0.001 0.000 0.200 314 N C -0.946 173.909 175.510 -1.091 0.000 1.135 314 N CA 0.388 53.039 53.050 -0.666 0.000 0.835 314 N CB 0.332 38.268 38.487 -0.918 0.000 0.989 314 N HN -0.012 nan 8.380 nan 0.000 0.478 315 F N -0.584 119.363 119.950 -0.005 0.000 2.556 315 F HA 0.478 5.004 4.527 -0.001 0.000 0.314 315 F C 0.354 176.248 175.800 0.157 0.000 1.106 315 F CA -0.686 57.367 58.000 0.089 0.000 0.911 315 F CB 1.893 41.010 39.000 0.196 0.000 1.190 315 F HN -0.352 nan 8.300 nan 0.000 0.448 316 S N 0.933 116.816 115.700 0.304 0.000 2.651 316 S HA 0.847 5.316 4.470 -0.001 0.000 0.279 316 S C -1.141 173.442 174.600 -0.027 0.000 1.148 316 S CA -0.881 57.390 58.200 0.118 0.000 0.837 316 S CB 2.409 65.657 63.200 0.079 0.000 1.138 316 S HN 0.543 nan 8.310 nan 0.000 0.478 317 V N -0.819 119.058 119.914 -0.062 0.000 2.962 317 V HA 0.739 4.858 4.120 -0.001 0.000 0.313 317 V C -1.255 174.789 176.094 -0.084 0.000 1.099 317 V CA -1.006 61.262 62.300 -0.053 0.000 0.971 317 V CB 1.074 32.997 31.823 0.168 0.000 1.028 317 V HN 0.770 nan 8.190 nan 0.000 0.430 318 F N 2.316 122.323 119.950 0.096 0.000 2.384 318 F HA 0.612 5.139 4.527 -0.000 0.000 0.338 318 F C 0.465 176.338 175.800 0.121 0.000 1.103 318 F CA -0.450 57.602 58.000 0.087 0.000 1.157 318 F CB 1.343 40.372 39.000 0.048 0.000 1.167 318 F HN 0.351 nan 8.300 nan 0.000 0.529 319 I N 3.448 124.208 120.570 0.316 0.000 2.312 319 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 319 I C -0.344 175.894 176.117 0.201 0.000 1.008 319 I CA -0.492 60.952 61.300 0.240 0.000 1.226 319 I CB 1.119 39.230 38.000 0.186 0.000 1.371 319 I HN 0.629 nan 8.210 nan 0.000 0.468 320 Q N 4.118 124.016 119.800 0.164 0.000 2.194 320 Q HA 0.676 5.016 4.340 -0.001 0.000 0.245 320 Q C 0.048 176.096 176.000 0.080 0.000 0.993 320 Q CA -1.052 54.805 55.803 0.091 0.000 0.930 320 Q CB 1.088 29.853 28.738 0.046 0.000 1.238 320 Q HN 0.738 nan 8.270 nan 0.000 0.486 321 A N 0.232 123.072 122.820 0.033 0.000 2.565 321 A HA 0.338 4.658 4.320 -0.001 0.000 0.237 321 A C 1.168 178.796 177.584 0.074 0.000 1.053 321 A CA 0.905 52.972 52.037 0.049 0.000 0.755 321 A CB -1.070 17.899 19.000 -0.051 0.000 0.980 321 A HN 1.036 nan 8.150 nan 0.000 0.506 322 G N 0.910 109.756 108.800 0.077 0.000 2.184 322 G HA2 0.126 4.085 3.960 -0.001 0.000 0.264 322 G HA3 0.126 4.085 3.960 -0.001 0.000 0.264 322 G C 1.692 176.619 174.900 0.044 0.000 0.975 322 G CA 1.052 46.178 45.100 0.043 0.000 0.642 322 G HN 2.885 nan 8.290 nan 0.000 0.536 323 G N -1.435 107.411 108.800 0.077 0.000 2.157 323 G HA2 0.083 4.042 3.960 -0.001 0.000 0.248 323 G HA3 0.083 4.042 3.960 -0.001 0.000 0.248 323 G C 0.812 175.801 174.900 0.148 0.000 0.979 323 G CA 1.389 46.555 45.100 0.109 0.000 0.650 323 G HN 2.394 nan 8.290 nan 0.000 0.529 324 S N -0.253 115.506 115.700 0.097 0.000 2.624 324 S HA 0.769 5.239 4.470 -0.001 0.000 0.263 324 S C -0.105 174.580 174.600 0.143 0.000 1.287 324 S CA 0.313 58.540 58.200 0.046 0.000 0.990 324 S CB 1.300 64.476 63.200 -0.040 0.000 0.950 324 S HN 1.721 nan 8.310 nan 0.000 0.561 325 Y N -1.757 118.546 120.300 0.005 0.000 2.625 325 Y HA 0.828 5.378 4.550 -0.000 0.000 0.338 325 Y C -0.606 175.290 175.900 -0.006 0.000 1.123 325 Y CA -1.382 56.736 58.100 0.029 0.000 1.046 325 Y CB 1.370 39.852 38.460 0.037 0.000 1.299 325 Y HN 0.987 nan 8.280 nan 0.000 0.464 326 R N 2.023 122.654 120.500 0.218 0.000 2.680 326 R HA 0.526 4.866 4.340 -0.001 0.000 0.269 326 R C -2.093 174.288 176.300 0.135 0.000 1.026 326 R CA -1.001 55.164 56.100 0.109 0.000 0.889 326 R CB 2.110 32.465 30.300 0.091 0.000 1.241 326 R HN 0.899 nan 8.270 nan 0.000 0.463 327 L N 2.664 123.914 121.223 0.045 0.000 2.485 327 L HA 0.169 4.509 4.340 -0.001 0.000 0.275 327 L C 0.378 177.109 176.870 -0.232 0.000 1.207 327 L CA 0.878 55.680 54.840 -0.063 0.000 0.855 327 L CB 1.104 43.129 42.059 -0.057 0.000 1.114 327 L HN 0.848 nan 8.230 nan 0.000 0.485 328 T N 2.502 116.742 114.554 -0.523 0.000 2.810 328 T HA 0.584 4.934 4.350 -0.001 0.000 0.277 328 T C -2.362 171.835 174.700 -0.838 0.000 0.973 328 T CA -1.636 59.902 62.100 -0.937 0.000 0.949 328 T CB 0.870 68.983 68.868 -1.258 0.000 1.075 328 T HN 0.437 nan 8.240 nan 0.000 0.537 329 P HA 0.304 nan 4.420 nan 0.000 0.273 329 P C -0.649 176.235 177.300 -0.693 0.000 1.250 329 P CA -0.448 62.155 63.100 -0.828 0.000 0.793 329 P CB 0.167 31.478 31.700 -0.650 0.000 1.011 330 F N 0.227 120.037 119.950 -0.232 0.000 2.370 330 F HA 0.467 4.994 4.527 -0.001 0.000 0.324 330 F C 0.678 176.466 175.800 -0.020 0.000 1.116 330 F CA 0.529 58.295 58.000 -0.390 0.000 1.123 330 F CB 0.213 38.629 39.000 -0.974 0.000 1.238 330 F HN 0.360 nan 8.300 nan 0.000 0.536 331 Y N -2.318 118.020 120.300 0.064 0.000 2.764 331 Y HA 0.439 4.989 4.550 -0.001 0.000 0.331 331 Y C -0.636 175.300 175.900 0.059 0.000 1.280 331 Y CA -2.393 55.781 58.100 0.124 0.000 1.065 331 Y CB 0.180 38.752 38.460 0.187 0.000 1.319 331 Y HN 0.478 nan 8.280 nan 0.000 0.453 332 D N 0.637 121.186 120.400 0.248 0.000 2.803 332 D HA -0.185 4.455 4.640 -0.001 0.000 0.233 332 D C -1.299 175.028 176.300 0.046 0.000 1.182 332 D CA 0.974 55.048 54.000 0.123 0.000 0.726 332 D CB -0.792 40.066 40.800 0.096 0.000 0.987 332 D HN 0.665 nan 8.370 nan 0.000 0.412 333 I N 2.370 123.013 120.570 0.122 0.000 2.328 333 I HA 0.379 4.548 4.170 -0.001 0.000 0.287 333 I C 0.596 176.772 176.117 0.098 0.000 1.012 333 I CA -0.685 60.699 61.300 0.140 0.000 1.195 333 I CB 0.918 39.083 38.000 0.276 0.000 1.350 333 I HN 0.086 nan 8.210 nan 0.000 0.464 334 I N 4.600 125.185 120.570 0.025 0.000 2.498 334 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 334 I C 0.031 176.093 176.117 -0.092 0.000 1.032 334 I CA -0.461 60.840 61.300 0.001 0.000 1.073 334 I CB 2.364 40.367 38.000 0.005 0.000 1.251 334 I HN 0.462 nan 8.210 nan 0.000 0.426 335 S N 3.612 119.248 115.700 -0.106 0.000 2.554 335 S HA 0.528 4.997 4.470 -0.001 0.000 0.278 335 S C 0.861 175.316 174.600 -0.241 0.000 1.242 335 S CA -0.138 57.904 58.200 -0.263 0.000 1.051 335 S CB 1.648 64.725 63.200 -0.204 0.000 0.986 335 S HN 0.725 nan 8.310 nan 0.000 0.502 336 A N 4.486 127.073 122.820 -0.388 0.000 2.123 336 A HA 0.226 4.546 4.320 -0.001 0.000 0.214 336 A C 1.512 179.040 177.584 -0.093 0.000 1.152 336 A CA 0.294 52.198 52.037 -0.222 0.000 0.728 336 A CB -0.685 18.182 19.000 -0.221 0.000 0.814 336 A HN 0.912 nan 8.150 nan 0.000 0.464 337 F N 1.039 120.927 119.950 -0.104 0.000 2.120 337 F HA -0.160 4.366 4.527 -0.000 0.000 0.300 337 F C -0.015 175.729 175.800 -0.095 0.000 1.095 337 F CA 1.371 59.302 58.000 -0.114 0.000 1.249 337 F CB -0.925 37.990 39.000 -0.141 0.000 0.995 337 F HN 0.256 nan 8.300 nan 0.000 0.480 338 P HA -0.053 nan 4.420 nan 0.000 0.229 338 P C 1.279 178.588 177.300 0.015 0.000 1.160 338 P CA 1.126 64.245 63.100 0.031 0.000 0.777 338 P CB 0.002 31.704 31.700 0.004 0.000 0.814 339 V N -0.340 119.584 119.914 0.018 0.000 3.406 339 V HA 0.007 4.126 4.120 -0.001 0.000 0.263 339 V C 1.585 177.688 176.094 0.014 0.000 1.172 339 V CA 0.201 62.505 62.300 0.007 0.000 1.140 339 V CB -0.685 31.136 31.823 -0.004 0.000 0.784 339 V HN 0.015 nan 8.190 nan 0.000 0.467 340 L N 0.836 122.077 121.223 0.030 0.000 2.483 340 L HA 0.322 4.661 4.340 -0.001 0.000 0.276 340 L C 1.743 178.620 176.870 0.012 0.000 1.213 340 L CA 1.242 56.096 54.840 0.023 0.000 0.843 340 L CB -0.160 41.911 42.059 0.020 0.000 1.107 340 L HN 0.427 nan 8.230 nan 0.000 0.487 341 G N 2.064 110.878 108.800 0.022 0.000 2.674 341 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.236 341 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.236 341 G C 1.067 175.978 174.900 0.017 0.000 1.178 341 G CA 0.752 45.867 45.100 0.025 0.000 0.721 341 G HN 0.946 nan 8.290 nan 0.000 0.515 342 G N 0.100 108.905 108.800 0.009 0.000 2.469 342 G HA2 0.083 4.043 3.960 -0.001 0.000 0.219 342 G HA3 0.083 4.043 3.960 -0.001 0.000 0.219 342 G C 1.538 176.442 174.900 0.006 0.000 1.150 342 G CA 2.425 47.528 45.100 0.004 0.000 0.763 342 G HN 1.791 nan 8.290 nan 0.000 0.561 343 T N -3.812 110.748 114.554 0.009 0.000 3.266 343 T HA 0.490 4.840 4.350 -0.001 0.000 0.278 343 T C 1.456 176.165 174.700 0.015 0.000 1.010 343 T CA 0.600 62.705 62.100 0.009 0.000 0.909 343 T CB 0.476 69.347 68.868 0.005 0.000 1.122 343 T HN 1.359 nan 8.240 nan 0.000 0.536 344 G N 1.835 110.649 108.800 0.023 0.000 2.179 344 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 344 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 344 G C 0.061 174.992 174.900 0.051 0.000 0.977 344 G CA -0.027 45.092 45.100 0.032 0.000 0.641 344 G HN 0.690 nan 8.290 nan 0.000 0.533 345 I N 1.912 122.511 120.570 0.048 0.000 2.533 345 I HA 0.249 4.418 4.170 -0.001 0.000 0.284 345 I C 0.962 177.141 176.117 0.102 0.000 1.109 345 I CA -0.484 60.853 61.300 0.062 0.000 1.412 345 I CB 0.628 38.648 38.000 0.034 0.000 1.396 345 I HN 0.182 nan 8.210 nan 0.000 0.543 346 H N 5.633 124.710 119.070 0.011 0.000 2.567 346 H HA 0.193 4.749 4.556 -0.001 0.000 0.345 346 H C 0.710 176.056 175.328 0.029 0.000 1.169 346 H CA -0.782 55.276 56.048 0.016 0.000 1.227 346 H CB 2.076 31.845 29.762 0.010 0.000 1.607 346 H HN 0.608 nan 8.280 nan 0.000 0.534 347 I N 2.843 123.107 120.570 -0.509 0.000 2.335 347 I HA -0.266 3.904 4.170 -0.001 0.000 0.251 347 I C 2.249 178.346 176.117 -0.033 0.000 1.129 347 I CA 1.928 63.090 61.300 -0.230 0.000 1.402 347 I CB -0.484 37.343 38.000 -0.289 0.000 1.069 347 I HN 0.626 nan 8.210 nan 0.000 0.424 348 S N -0.934 114.847 115.700 0.134 0.000 2.474 348 S HA -0.109 4.361 4.470 -0.001 0.000 0.235 348 S C 1.543 176.223 174.600 0.133 0.000 0.997 348 S CA 1.009 59.335 58.200 0.209 0.000 0.949 348 S CB -0.561 62.834 63.200 0.324 0.000 0.766 348 S HN 0.488 nan 8.310 nan 0.000 0.517 349 D N 1.192 121.666 120.400 0.123 0.000 2.349 349 D HA 0.198 4.838 4.640 -0.001 0.000 0.215 349 D C 0.271 176.591 176.300 0.034 0.000 1.016 349 D CA 0.178 54.219 54.000 0.068 0.000 0.870 349 D CB 0.007 40.847 40.800 0.067 0.000 0.917 349 D HN 0.442 nan 8.370 nan 0.000 0.524 350 L N 1.808 123.050 121.223 0.031 0.000 2.313 350 L HA 0.192 4.532 4.340 -0.001 0.000 0.282 350 L C 0.381 177.257 176.870 0.010 0.000 1.092 350 L CA 0.016 54.858 54.840 0.004 0.000 0.831 350 L CB 0.549 42.603 42.059 -0.008 0.000 1.159 350 L HN -0.365 nan 8.230 nan 0.000 0.442 351 K N 4.901 125.301 120.400 -0.000 0.000 2.371 351 K HA 0.535 4.855 4.320 -0.001 0.000 0.251 351 K C -0.613 175.999 176.600 0.019 0.000 0.934 351 K CA -0.813 55.480 56.287 0.009 0.000 0.798 351 K CB 2.667 35.170 32.500 0.005 0.000 1.204 351 K HN 0.448 nan 8.250 nan 0.000 0.427 352 L N 2.073 123.311 121.223 0.023 0.000 2.426 352 L HA 0.175 4.514 4.340 -0.001 0.000 0.271 352 L C 1.062 177.982 176.870 0.084 0.000 1.169 352 L CA -0.244 54.619 54.840 0.038 0.000 0.836 352 L CB 0.730 42.800 42.059 0.019 0.000 1.112 352 L HN 0.751 nan 8.230 nan 0.000 0.465 356 L N 0.290 121.419 121.223 -0.157 0.000 2.416 356 L HA 0.468 4.807 4.340 -0.001 0.000 0.263 356 L C 0.739 177.539 176.870 -0.116 0.000 1.065 356 L CA -1.137 53.593 54.840 -0.183 0.000 0.798 356 L CB 1.124 42.954 42.059 -0.382 0.000 1.267 356 L HN 0.463 nan 8.230 nan 0.000 0.467 357 N N 0.218 118.877 118.700 -0.068 0.000 2.518 357 N HA 0.392 5.132 4.740 -0.001 0.000 0.266 357 N C -0.727 174.795 175.510 0.020 0.000 1.196 357 N CA -0.130 52.908 53.050 -0.019 0.000 0.947 357 N CB 1.457 39.946 38.487 0.003 0.000 1.098 357 N HN 0.619 nan 8.380 nan 0.000 0.450 358 A N 0.644 123.480 122.820 0.026 0.000 2.387 358 A HA 0.371 4.691 4.320 -0.001 0.000 0.303 358 A C 1.077 178.690 177.584 0.048 0.000 1.145 358 A CA -0.534 51.551 52.037 0.080 0.000 0.801 358 A CB 0.768 19.781 19.000 0.022 0.000 1.342 358 A HN 0.682 nan 8.150 nan 0.000 0.440 359 S N 0.042 115.772 115.700 0.049 0.000 2.387 359 S HA -0.127 4.343 4.470 -0.001 0.000 0.230 359 S C 0.574 175.182 174.600 0.013 0.000 1.035 359 S CA 1.713 59.925 58.200 0.019 0.000 1.014 359 S CB -0.399 62.808 63.200 0.011 0.000 0.836 359 S HN 0.585 nan 8.310 nan 0.000 0.466 360 K N 1.168 121.576 120.400 0.014 0.000 2.545 360 K HA 0.552 4.872 4.320 -0.001 0.000 0.252 360 K C 0.578 177.179 176.600 0.002 0.000 0.948 360 K CA -0.118 56.172 56.287 0.006 0.000 0.827 360 K CB 1.611 34.114 32.500 0.004 0.000 1.128 360 K HN 0.312 nan 8.250 nan 0.000 0.429 361 G N 3.289 112.089 108.800 -0.001 0.000 2.531 361 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.274 361 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.274 361 G C -0.695 174.197 174.900 -0.013 0.000 1.159 361 G CA -0.195 44.901 45.100 -0.006 0.000 0.969 361 G HN 0.502 nan 8.290 nan 0.000 0.554 362 K N 0.086 120.471 120.400 -0.026 0.000 2.281 362 K HA 0.685 5.005 4.320 -0.001 0.000 0.242 362 K C -0.758 175.791 176.600 -0.085 0.000 0.971 362 K CA -0.916 55.342 56.287 -0.048 0.000 0.834 362 K CB 2.035 34.511 32.500 -0.040 0.000 1.181 362 K HN 0.374 nan 8.250 nan 0.000 0.435 363 K N 0.851 121.162 120.400 -0.150 0.000 2.358 363 K HA 0.206 4.526 4.320 -0.001 0.000 0.260 363 K C -0.051 176.419 176.600 -0.217 0.000 0.956 363 K CA -0.227 55.906 56.287 -0.256 0.000 0.834 363 K CB 1.165 33.333 32.500 -0.552 0.000 1.102 363 K HN 0.739 nan 8.250 nan 0.000 0.431 364 T N -0.366 114.101 114.554 -0.145 0.000 2.954 364 T HA 0.324 4.673 4.350 -0.001 0.000 0.252 364 T C 0.603 175.272 174.700 -0.053 0.000 0.983 364 T CA -0.069 61.979 62.100 -0.087 0.000 0.941 364 T CB 0.334 69.178 68.868 -0.040 0.000 1.141 364 T HN 0.359 nan 8.240 nan 0.000 0.500 365 A N 1.898 124.687 122.820 -0.051 0.000 2.395 365 A HA 0.578 4.897 4.320 -0.001 0.000 0.286 365 A C 1.372 178.987 177.584 0.053 0.000 1.193 365 A CA -0.482 51.559 52.037 0.006 0.000 0.852 365 A CB -0.661 18.350 19.000 0.018 0.000 1.118 365 A HN 0.501 nan 8.150 nan 0.000 0.524 366 I N 1.388 122.025 120.570 0.112 0.000 2.194 366 I HA -0.253 3.917 4.170 -0.001 0.000 0.246 366 I C 1.890 178.175 176.117 0.279 0.000 1.093 366 I CA 1.838 63.298 61.300 0.266 0.000 1.355 366 I CB -0.075 38.020 38.000 0.157 0.000 1.046 366 I HN 0.741 nan 8.210 nan 0.000 0.413 367 D N 0.732 121.223 120.400 0.151 0.000 2.350 367 D HA -0.132 4.507 4.640 -0.001 0.000 0.216 367 D C 1.748 178.141 176.300 0.154 0.000 0.968 367 D CA 1.120 55.195 54.000 0.125 0.000 0.894 367 D CB 0.138 40.990 40.800 0.086 0.000 0.909 367 D HN 0.263 nan 8.370 nan 0.000 0.520 368 K N -0.803 119.688 120.400 0.152 0.000 2.374 368 K HA 0.226 4.545 4.320 -0.001 0.000 0.202 368 K C 0.215 176.952 176.600 0.228 0.000 1.040 368 K CA -0.226 56.184 56.287 0.204 0.000 1.085 368 K CB 1.393 33.958 32.500 0.109 0.000 0.873 368 K HN 0.127 nan 8.250 nan 0.000 0.539 369 I N 1.528 122.140 120.570 0.071 0.000 2.474 369 I HA 0.105 4.275 4.170 -0.001 0.000 0.287 369 I C -0.478 175.583 176.117 -0.094 0.000 1.048 369 I CA -0.325 60.898 61.300 -0.128 0.000 1.383 369 I CB 0.416 38.095 38.000 -0.535 0.000 1.412 369 I HN -0.082 nan 8.210 nan 0.000 0.531 370 Y N 5.563 125.939 120.300 0.126 0.000 2.669 370 Y HA 0.328 4.877 4.550 -0.001 0.000 0.335 370 Y C -1.836 174.033 175.900 -0.050 0.000 1.116 370 Y CA -1.792 56.316 58.100 0.013 0.000 1.081 370 Y CB 0.572 39.061 38.460 0.049 0.000 1.297 370 Y HN 0.340 nan 8.280 nan 0.000 0.484 371 P HA -0.213 nan 4.420 nan 0.000 0.217 371 P C 1.182 178.571 177.300 0.148 0.000 1.151 371 P CA 2.409 65.660 63.100 0.251 0.000 0.849 371 P CB 0.142 32.049 31.700 0.345 0.000 0.787 372 R N -1.138 119.363 120.500 0.002 0.000 2.127 372 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 372 R C 1.893 178.065 176.300 -0.213 0.000 1.134 372 R CA 1.568 57.584 56.100 -0.139 0.000 0.975 372 R CB -1.501 28.638 30.300 -0.268 0.000 0.865 372 R HN 0.339 nan 8.270 nan 0.000 0.447 373 H N -0.278 118.732 119.070 -0.100 0.000 2.428 373 H HA -0.008 4.548 4.556 -0.000 0.000 0.296 373 H C 1.839 177.000 175.328 -0.278 0.000 1.062 373 H CA 1.324 57.228 56.048 -0.240 0.000 1.350 373 H CB -0.242 29.272 29.762 -0.413 0.000 1.403 373 H HN 0.250 nan 8.280 nan 0.000 0.533 374 F N 0.812 120.747 119.950 -0.025 0.000 2.206 374 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 374 F C 2.559 178.348 175.800 -0.018 0.000 1.090 374 F CA 0.443 58.412 58.000 -0.050 0.000 1.323 374 F CB -0.334 38.610 39.000 -0.094 0.000 1.028 374 F HN -0.027 nan 8.300 nan 0.000 0.492 375 L N -0.436 120.871 121.223 0.140 0.000 2.046 375 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 375 L C 2.691 179.588 176.870 0.046 0.000 1.077 375 L CA 1.140 56.012 54.840 0.053 0.000 0.747 375 L CB -0.879 41.182 42.059 0.002 0.000 0.896 375 L HN 0.132 nan 8.230 nan 0.000 0.432 376 A N -0.675 122.159 122.820 0.023 0.000 1.930 376 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 376 A C 2.351 179.958 177.584 0.038 0.000 1.175 376 A CA 2.089 54.137 52.037 0.019 0.000 0.627 376 A CB -0.768 18.230 19.000 -0.003 0.000 0.815 376 A HN 0.378 nan 8.150 nan 0.000 0.443 377 T N 0.384 114.963 114.554 0.041 0.000 2.737 377 T HA 0.002 4.352 4.350 -0.001 0.000 0.265 377 T C 2.279 177.038 174.700 0.099 0.000 1.038 377 T CA 1.530 63.660 62.100 0.051 0.000 1.144 377 T CB -0.500 68.384 68.868 0.027 0.000 0.866 377 T HN 0.579 nan 8.240 nan 0.000 0.434 378 A N 1.714 124.624 122.820 0.150 0.000 1.908 378 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 378 A C 2.230 179.924 177.584 0.184 0.000 1.181 378 A CA 2.114 54.300 52.037 0.248 0.000 0.627 378 A CB -0.619 18.588 19.000 0.346 0.000 0.818 378 A HN 0.485 nan 8.150 nan 0.000 0.445 379 K N -0.438 120.030 120.400 0.112 0.000 2.009 379 K HA -0.124 4.195 4.320 -0.001 0.000 0.210 379 K C 1.698 178.344 176.600 0.076 0.000 1.049 379 K CA 1.838 58.172 56.287 0.078 0.000 0.929 379 K CB -0.279 32.252 32.500 0.051 0.000 0.714 379 K HN 0.249 nan 8.250 nan 0.000 0.440 380 V N 1.437 121.392 119.914 0.069 0.000 2.809 380 V HA -0.147 3.973 4.120 -0.001 0.000 0.256 380 V C 1.778 177.915 176.094 0.071 0.000 1.080 380 V CA 1.179 63.514 62.300 0.058 0.000 1.102 380 V CB -0.236 31.613 31.823 0.044 0.000 0.705 380 V HN 0.321 nan 8.190 nan 0.000 0.475 381 L N -0.554 120.728 121.223 0.099 0.000 2.628 381 L HA 0.285 4.624 4.340 -0.001 0.000 0.229 381 L C 0.987 177.942 176.870 0.142 0.000 1.137 381 L CA -0.028 54.879 54.840 0.111 0.000 0.909 381 L CB -0.176 41.952 42.059 0.115 0.000 1.137 381 L HN 0.298 nan 8.230 nan 0.000 0.470 382 R N -0.992 119.589 120.500 0.134 0.000 3.651 382 R HA -0.228 4.111 4.340 -0.001 0.000 0.292 382 R C -0.246 176.168 176.300 0.190 0.000 1.161 382 R CA 0.411 56.587 56.100 0.126 0.000 0.787 382 R CB -2.388 27.970 30.300 0.097 0.000 1.249 382 R HN 0.172 nan 8.270 nan 0.000 0.476 383 F N 2.276 122.261 119.950 0.057 0.000 2.405 383 F HA 0.422 4.949 4.527 -0.000 0.000 0.355 383 F C -1.826 174.009 175.800 0.059 0.000 1.121 383 F CA -3.053 54.988 58.000 0.068 0.000 1.112 383 F CB 0.812 39.856 39.000 0.073 0.000 1.126 383 F HN -0.201 nan 8.300 nan 0.000 0.481 384 P HA -0.083 nan 4.420 nan 0.000 0.260 384 P C 0.612 177.717 177.300 -0.326 0.000 1.172 384 P CA 0.566 63.470 63.100 -0.326 0.000 0.760 384 P CB 0.460 31.979 31.700 -0.302 0.000 0.773 385 E N 3.490 123.619 120.200 -0.118 0.000 2.085 385 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 385 E C 1.578 178.170 176.600 -0.012 0.000 0.994 385 E CA 1.130 57.491 56.400 -0.065 0.000 0.801 385 E CB -0.155 29.562 29.700 0.027 0.000 0.743 385 E HN 0.239 nan 8.360 nan 0.000 0.453 386 V N 0.746 120.679 119.914 0.031 0.000 2.392 386 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 386 V C 1.124 177.252 176.094 0.057 0.000 1.059 386 V CA 1.483 63.844 62.300 0.102 0.000 1.051 386 V CB -0.208 31.646 31.823 0.051 0.000 0.658 386 V HN 0.307 nan 8.190 nan 0.000 0.455 390 E N 1.796 122.072 120.200 0.126 0.000 2.058 390 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 390 E C 1.591 178.180 176.600 -0.018 0.000 0.997 390 E CA 1.862 58.307 56.400 0.075 0.000 0.801 390 E CB 0.075 29.867 29.700 0.152 0.000 0.746 390 E HN 0.418 nan 8.360 nan 0.000 0.450 391 I N 0.824 121.366 120.570 -0.047 0.000 2.163 391 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 391 I C 2.460 178.484 176.117 -0.154 0.000 1.085 391 I CA 1.056 62.260 61.300 -0.159 0.000 1.347 391 I CB -0.225 37.654 38.000 -0.202 0.000 1.044 391 I HN 0.218 nan 8.210 nan 0.000 0.408 392 L N 0.208 121.314 121.223 -0.196 0.000 2.046 392 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 392 L C 2.807 179.397 176.870 -0.466 0.000 1.077 392 L CA 1.752 56.407 54.840 -0.308 0.000 0.747 392 L CB -0.738 41.017 42.059 -0.506 0.000 0.896 392 L HN 0.365 nan 8.230 nan 0.000 0.432 393 S N -1.148 114.191 115.700 -0.602 0.000 2.383 393 S HA -0.172 4.297 4.470 -0.001 0.000 0.227 393 S C 1.562 176.115 174.600 -0.079 0.000 1.026 393 S CA 1.147 59.158 58.200 -0.315 0.000 0.981 393 S CB -0.406 62.748 63.200 -0.078 0.000 0.818 393 S HN 0.343 nan 8.310 nan 0.000 0.472 394 D N 1.125 121.458 120.400 -0.112 0.000 2.117 394 D HA 0.019 4.658 4.640 -0.001 0.000 0.197 394 D C 1.482 177.742 176.300 -0.067 0.000 0.987 394 D CA 0.909 54.839 54.000 -0.116 0.000 0.829 394 D CB -0.459 40.208 40.800 -0.222 0.000 0.961 394 D HN 0.415 nan 8.370 nan 0.000 0.460 395 F N 1.259 121.217 119.950 0.013 0.000 2.186 395 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 395 F C 2.425 178.329 175.800 0.175 0.000 1.090 395 F CA 0.592 58.639 58.000 0.078 0.000 1.307 395 F CB -0.789 38.255 39.000 0.074 0.000 1.019 395 F HN -0.099 nan 8.300 nan 0.000 0.489 396 A N 0.618 123.617 122.820 0.299 0.000 1.908 396 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 396 A C 1.612 179.430 177.584 0.391 0.000 1.181 396 A CA 1.290 53.508 52.037 0.301 0.000 0.627 396 A CB -0.780 18.329 19.000 0.180 0.000 0.818 396 A HN 0.433 nan 8.150 nan 0.000 0.445 400 P HA -0.107 nan 4.420 nan 0.000 0.214 400 P C 1.630 178.891 177.300 -0.065 0.000 1.163 400 P CA 2.785 65.792 63.100 -0.155 0.000 0.889 400 P CB 0.083 31.714 31.700 -0.116 0.000 0.790 401 A N -0.333 122.465 122.820 -0.036 0.000 1.933 401 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 401 A C 2.318 179.891 177.584 -0.017 0.000 1.175 401 A CA 2.146 54.173 52.037 -0.017 0.000 0.628 401 A CB -1.632 17.366 19.000 -0.004 0.000 0.814 401 A HN 0.200 nan 8.150 nan 0.000 0.444 402 A N -0.256 122.556 122.820 -0.013 0.000 1.902 402 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 402 A C 2.167 179.733 177.584 -0.030 0.000 1.181 402 A CA 1.497 53.527 52.037 -0.012 0.000 0.623 402 A CB -0.577 18.437 19.000 0.023 0.000 0.818 402 A HN 0.477 nan 8.150 nan 0.000 0.443 403 L N -0.532 120.679 121.223 -0.019 0.000 2.017 403 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 403 L C 2.175 179.046 176.870 0.002 0.000 1.073 403 L CA 1.474 56.317 54.840 0.004 0.000 0.745 403 L CB -0.648 41.421 42.059 0.017 0.000 0.894 403 L HN 0.314 nan 8.230 nan 0.000 0.432 404 D N -0.071 120.324 120.400 -0.008 0.000 2.097 404 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 404 D C 1.955 178.246 176.300 -0.014 0.000 0.989 404 D CA 1.098 55.096 54.000 -0.004 0.000 0.827 404 D CB -0.351 40.445 40.800 -0.006 0.000 0.966 404 D HN 0.274 nan 8.370 nan 0.000 0.456 405 N N 0.431 119.115 118.700 -0.026 0.000 2.120 405 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 405 N C 2.052 177.528 175.510 -0.058 0.000 1.024 405 N CA 0.410 53.439 53.050 -0.034 0.000 0.852 405 N CB -0.488 37.978 38.487 -0.035 0.000 1.003 405 N HN 0.085 nan 8.380 nan 0.000 0.424 406 V N 1.562 121.420 119.914 -0.093 0.000 2.307 406 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 406 V C 2.468 178.494 176.094 -0.114 0.000 1.045 406 V CA 1.406 63.606 62.300 -0.166 0.000 1.024 406 V CB -0.440 31.184 31.823 -0.331 0.000 0.651 406 V HN 0.332 nan 8.190 nan 0.000 0.449 407 K N 0.415 120.792 120.400 -0.039 0.000 2.074 407 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 407 K C 2.163 178.759 176.600 -0.007 0.000 1.048 407 K CA 2.209 58.500 56.287 0.008 0.000 0.926 407 K CB -0.377 32.149 32.500 0.043 0.000 0.713 407 K HN 0.698 nan 8.250 nan 0.000 0.444 408 T N -1.667 112.882 114.554 -0.008 0.000 3.007 408 T HA -0.068 4.282 4.350 -0.001 0.000 0.270 408 T C 1.769 176.470 174.700 0.000 0.000 1.107 408 T CA 1.333 63.434 62.100 0.001 0.000 1.118 408 T CB -0.200 68.668 68.868 0.000 0.000 0.889 408 T HN 0.280 nan 8.240 nan 0.000 0.506 409 S N 0.411 116.100 115.700 -0.018 0.000 2.548 409 S HA 0.343 4.813 4.470 -0.001 0.000 0.215 409 S C 0.622 175.235 174.600 0.022 0.000 0.976 409 S CA -0.649 57.548 58.200 -0.006 0.000 0.908 409 S CB -0.574 62.605 63.200 -0.035 0.000 0.781 409 S HN 0.495 nan 8.310 nan 0.000 0.519 410 L N 2.065 123.285 121.223 -0.004 0.000 2.436 410 L HA 0.417 4.757 4.340 -0.001 0.000 0.265 410 L C -2.065 174.860 176.870 0.091 0.000 1.168 410 L CA -2.187 52.661 54.840 0.013 0.000 0.815 410 L CB -0.089 41.865 42.059 -0.174 0.000 1.109 410 L HN 0.032 nan 8.230 nan 0.000 0.462 411 P HA 0.039 nan 4.420 nan 0.000 0.272 411 P C 0.602 177.995 177.300 0.154 0.000 1.254 411 P CA -0.295 62.891 63.100 0.144 0.000 0.795 411 P CB 0.429 32.219 31.700 0.150 0.000 1.022 412 T N -3.712 110.910 114.554 0.113 0.000 3.043 412 T HA -0.085 4.265 4.350 -0.001 0.000 0.263 412 T C 0.885 175.651 174.700 0.110 0.000 1.094 412 T CA 0.828 62.988 62.100 0.101 0.000 1.127 412 T CB -0.559 68.349 68.868 0.066 0.000 0.905 412 T HN 0.469 nan 8.240 nan 0.000 0.490 413 D N 0.082 120.547 120.400 0.108 0.000 2.328 413 D HA 0.052 4.692 4.640 -0.001 0.000 0.221 413 D C 0.129 176.483 176.300 0.089 0.000 1.072 413 D CA -0.729 53.316 54.000 0.075 0.000 0.850 413 D CB -0.565 40.258 40.800 0.037 0.000 0.922 413 D HN 0.403 nan 8.370 nan 0.000 0.516 414 F N 3.763 123.732 119.950 0.032 0.000 2.495 414 F HA 0.217 4.743 4.527 -0.001 0.000 0.365 414 F C -1.748 174.076 175.800 0.040 0.000 1.090 414 F CA -2.433 55.596 58.000 0.048 0.000 1.235 414 F CB 0.553 39.614 39.000 0.102 0.000 1.119 414 F HN -0.209 nan 8.300 nan 0.000 0.562 415 P HA -0.091 nan 4.420 nan 0.000 0.256 415 P C 0.204 177.506 177.300 0.003 0.000 1.189 415 P CA 0.402 63.353 63.100 -0.248 0.000 0.808 415 P CB 0.650 32.120 31.700 -0.382 0.000 0.793 416 E N 4.295 124.544 120.200 0.081 0.000 2.209 416 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 416 E C 1.613 178.247 176.600 0.056 0.000 0.993 416 E CA 1.243 57.711 56.400 0.113 0.000 0.819 416 E CB 0.001 29.744 29.700 0.072 0.000 0.745 416 E HN 0.445 nan 8.360 nan 0.000 0.477 417 N N 0.397 119.102 118.700 0.008 0.000 2.244 417 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 417 N C 1.854 177.351 175.510 -0.023 0.000 1.016 417 N CA 1.373 54.415 53.050 -0.014 0.000 0.866 417 N CB -0.427 38.043 38.487 -0.028 0.000 0.980 417 N HN 0.107 nan 8.380 nan 0.000 0.430 418 V N 1.356 121.261 119.914 -0.015 0.000 2.307 418 V HA -0.171 3.949 4.120 -0.001 0.000 0.245 418 V C 2.782 178.817 176.094 -0.098 0.000 1.045 418 V CA 1.188 63.473 62.300 -0.025 0.000 1.024 418 V CB -0.491 31.345 31.823 0.021 0.000 0.651 418 V HN 0.108 nan 8.190 nan 0.000 0.449 419 V N 0.033 119.939 119.914 -0.012 0.000 2.287 419 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 419 V C 2.575 178.595 176.094 -0.124 0.000 1.053 419 V CA 2.712 64.915 62.300 -0.161 0.000 1.027 419 V CB -1.200 30.644 31.823 0.036 0.000 0.646 419 V HN 0.617 nan 8.190 nan 0.000 0.447 420 T N 0.463 114.984 114.554 -0.054 0.000 2.674 420 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 420 T C 2.097 176.742 174.700 -0.092 0.000 1.039 420 T CA 1.761 63.826 62.100 -0.057 0.000 1.150 420 T CB -0.531 68.316 68.868 -0.036 0.000 0.864 420 T HN 0.581 nan 8.240 nan 0.000 0.427 421 A N 0.939 123.707 122.820 -0.087 0.000 1.908 421 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 421 A C 2.605 180.114 177.584 -0.125 0.000 1.181 421 A CA 1.665 53.645 52.037 -0.094 0.000 0.627 421 A CB -1.050 17.928 19.000 -0.038 0.000 0.818 421 A HN 0.363 nan 8.150 nan 0.000 0.445 422 V N 1.045 120.901 119.914 -0.098 0.000 2.283 422 V HA -0.266 3.854 4.120 -0.001 0.000 0.243 422 V C 2.535 178.578 176.094 -0.084 0.000 1.039 422 V CA 2.232 64.515 62.300 -0.029 0.000 1.016 422 V CB -1.101 30.643 31.823 -0.132 0.000 0.650 422 V HN 0.891 nan 8.190 nan 0.000 0.449 423 E N 1.703 121.851 120.200 -0.086 0.000 2.150 423 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 423 E C 2.143 178.664 176.600 -0.131 0.000 0.985 423 E CA 1.578 57.943 56.400 -0.059 0.000 0.814 423 E CB -0.499 29.199 29.700 -0.002 0.000 0.752 423 E HN 0.678 nan 8.360 nan 0.000 0.466 424 S N 1.256 116.856 115.700 -0.167 0.000 2.368 424 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 424 S C 1.870 176.289 174.600 -0.302 0.000 1.029 424 S CA 0.959 59.046 58.200 -0.189 0.000 0.988 424 S CB -0.375 62.724 63.200 -0.167 0.000 0.838 424 S HN 0.209 nan 8.310 nan 0.000 0.462 425 N N 1.202 119.599 118.700 -0.505 0.000 2.270 425 N HA 0.054 4.793 4.740 -0.001 0.000 0.181 425 N C 1.776 176.867 175.510 -0.698 0.000 1.016 425 N CA 1.103 53.622 53.050 -0.885 0.000 0.870 425 N CB -0.308 36.996 38.487 -1.971 0.000 0.979 425 N HN 0.298 nan 8.380 nan 0.000 0.431 426 V N 1.868 121.528 119.914 -0.423 0.000 2.358 426 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 426 V C 2.402 178.387 176.094 -0.182 0.000 1.047 426 V CA 1.088 63.251 62.300 -0.228 0.000 1.035 426 V CB -0.371 31.390 31.823 -0.104 0.000 0.658 426 V HN 0.213 nan 8.190 nan 0.000 0.452 427 L N -0.349 120.786 121.223 -0.145 0.000 2.131 427 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 427 L C 2.686 179.538 176.870 -0.031 0.000 1.092 427 L CA 1.631 56.441 54.840 -0.051 0.000 0.759 427 L CB -0.570 41.455 42.059 -0.056 0.000 0.903 427 L HN 0.284 nan 8.230 nan 0.000 0.435 428 R N 0.668 121.088 120.500 -0.133 0.000 2.073 428 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 428 R C 2.283 178.508 176.300 -0.126 0.000 1.134 428 R CA 1.497 57.521 56.100 -0.127 0.000 0.952 428 R CB -0.189 29.993 30.300 -0.197 0.000 0.850 428 R HN 0.298 nan 8.270 nan 0.000 0.433 429 L N -0.288 120.798 121.223 -0.229 0.000 2.109 429 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 429 L C 2.794 179.553 176.870 -0.186 0.000 1.086 429 L CA 1.196 55.850 54.840 -0.310 0.000 0.760 429 L CB -0.852 40.758 42.059 -0.748 0.000 0.910 429 L HN 0.447 nan 8.230 nan 0.000 0.437 430 H N 0.740 119.684 119.070 -0.211 0.000 2.422 430 H HA -0.143 4.413 4.556 -0.001 0.000 0.298 430 H C 1.948 177.299 175.328 0.038 0.000 1.098 430 H CA 1.477 57.484 56.048 -0.068 0.000 1.315 430 H CB 0.125 29.849 29.762 -0.063 0.000 1.382 430 H HN 0.326 nan 8.280 nan 0.000 0.523 431 G N 0.985 109.755 108.800 -0.051 0.000 2.475 431 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 431 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 431 G C 1.968 176.853 174.900 -0.024 0.000 1.125 431 G CA 0.602 45.673 45.100 -0.048 0.000 0.755 431 G HN 0.414 nan 8.290 nan 0.000 0.565 432 R N -0.304 120.220 120.500 0.040 0.000 2.120 432 R HA 0.087 4.427 4.340 -0.001 0.000 0.234 432 R C 2.471 178.882 176.300 0.185 0.000 1.123 432 R CA 0.795 56.983 56.100 0.148 0.000 0.975 432 R CB -0.317 30.057 30.300 0.123 0.000 0.866 432 R HN 0.367 nan 8.270 nan 0.000 0.446 433 L N 0.115 121.410 121.223 0.119 0.000 2.127 433 L HA -0.061 4.279 4.340 -0.001 0.000 0.203 433 L C 2.558 179.510 176.870 0.136 0.000 1.080 433 L CA 1.128 56.081 54.840 0.190 0.000 0.768 433 L CB -0.525 41.614 42.059 0.135 0.000 0.924 433 L HN 0.231 nan 8.230 nan 0.000 0.444 434 S N 0.146 115.768 115.700 -0.130 0.000 2.402 434 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 434 S C 2.014 176.640 174.600 0.043 0.000 1.021 434 S CA 0.697 58.870 58.200 -0.045 0.000 0.974 434 S CB -0.398 62.727 63.200 -0.126 0.000 0.800 434 S HN 0.370 nan 8.310 nan 0.000 0.484 435 R N 1.066 121.592 120.500 0.043 0.000 2.189 435 R HA 0.097 4.437 4.340 -0.001 0.000 0.223 435 R C 2.078 178.393 176.300 0.025 0.000 1.092 435 R CA 1.251 57.378 56.100 0.046 0.000 0.989 435 R CB -0.112 30.227 30.300 0.065 0.000 0.876 435 R HN 0.577 nan 8.270 nan 0.000 0.457 436 E N -0.625 119.596 120.200 0.034 0.000 2.201 436 E HA 0.032 4.382 4.350 -0.001 0.000 0.193 436 E C 0.150 176.545 176.600 -0.341 0.000 0.957 436 E CA 0.748 57.063 56.400 -0.142 0.000 0.858 436 E CB 0.217 29.831 29.700 -0.143 0.000 0.816 436 E HN 0.202 nan 8.360 nan 0.000 0.475 437 Y N 0.000 120.332 120.300 0.053 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 437 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 437 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758